4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide

C21H23N5O2 — CID 44589639

IUPAC4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide
SMILESCNCc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCOC
InChIInChI=1S/C21H23N5O2/c1-23-14-16-6-9-19-18(12-16)24-21(26(19)10-3-11-28-2)25-20(27)17-7-4-15(13-22)5-8-17/h4-9,12,23H,3,10-11,14H2,1-2H3,(H,24,25,27)
InChIKeyRDVRHRQZZGSSBR-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.92
Rot. Bonds8

About 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide

4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide (PubChem CID 44589639) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide
PubChem CID44589639
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide
SMILESCNCc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCOC
InChIInChI=1S/C21H23N5O2/c1-23-14-16-6-9-19-18(12-16)24-21(26(19)10-3-11-28-2)25-20(27)17-7-4-15(13-22)5-8-17/h4-9,12,23H,3,10-11,14H2,1-2H3,(H,24,25,27)
InChIKeyRDVRHRQZZGSSBR-UHFFFAOYSA-N
XLogP2.92
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide (CID 44589639) is 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide is CNCc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCOC.
What is the InChIKey of 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide?
The InChIKey is RDVRHRQZZGSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-23-14-16-6-9-19-18(12-16)24-21(26(19)10-3-11-28-2)25-20(27)17-7-4-15(13-22)5-8-17/h4-9,12,23H,3,10-11,14H2,1-2H3,(H,24,25,27).
What are the key properties of 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide?
4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide has a molecular weight of 377.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-(3-methoxypropyl)-5-(methylaminomethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).