1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[(Z)-(5-methoxyindol-3-ylidene)methyl]amino]-2-pentylguanidine

2.1.2 InChI

InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)/b12-11+

2.1.3 InChI Key

JWXDRFUZDKKGDV-VAWYXSNFSA-N

2.1.4 Canonical SMILES

CCCCCN=C(N)NNC=C1C=NC2=C1C=C(C=C2)OC

2.1.5 Isomeric SMILES

CCCCCN=C(N)NN/C=C/1\C=NC2=C1C=C(C=C2)OC

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃N₅O
Molecular Weight	301.39 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	301.19026037 g/mol
Monoisotopic Mass	301.19026037 g/mol
Topological Polar Surface Area	84 A^2
Heavy Atom Count	22
Formal Charge	0
Complexity	432
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tegaserod