Tegaserod

CAS: 145158-71-0 · C16H23N5O

2D Structure

Loading 3D structure...

CAS Registry Number

145158-71-0

SMILES

CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12

InChI Key

IKBKZGMPCYNSLU-UHFFFAOYSA-N

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/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)

Tegaserod Synonym
Tegaserod Synonym
Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl- Synonym
2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide Synonym

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	301.39 g/mol	CAS Common Chemistry
	301.3940000000001 g/mol	RDKit
	301.394 g/mol	RDKit
	302.402 g/mol	chempirical lib
Canonical SMILES	N=C(NN=CC1=CNC=2C=CC(OC)=CC12)NCCCCC	CAS Common Chemistry
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/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)	CAS Common Chemistry
InChI Key	InChIKey=IKBKZGMPCYNSLU-UHFFFAOYSA-N	CAS Common Chemistry
Name	Tegaserod	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	7	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	85.29 Å²	RDKit
LogP	2.8145700000000007	RDKit
	2.8146	RDKit
Molar Refractivity	90.83480000000004 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.375	RDKit
Exact Mass	301.190260356 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 301.39 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)