4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

C26H31N5O2 — CID 44589757

IUPAC4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1
InChIInChI=1S/C26H31N5O2/c1-30(22-6-3-2-4-7-22)18-20-10-13-24-23(16-20)28-26(31(24)14-5-15-32)29-25(33)21-11-8-19(17-27)9-12-21/h8-13,16,22,32H,2-7,14-15,18H2,1H3,(H,28,29,33)
InChIKeyDJVPXIWPGCQDDH-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.31
Rot. Bonds8

About 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (PubChem CID 44589757) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
PubChem CID44589757
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1
InChIInChI=1S/C26H31N5O2/c1-30(22-6-3-2-4-7-22)18-20-10-13-24-23(16-20)28-26(31(24)14-5-15-32)29-25(33)21-11-8-19(17-27)9-12-21/h8-13,16,22,32H,2-7,14-15,18H2,1H3,(H,28,29,33)
InChIKeyDJVPXIWPGCQDDH-UHFFFAOYSA-N
XLogP4.31
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (CID 44589757) is 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1.
What is the InChIKey of 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The InChIKey is DJVPXIWPGCQDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-30(22-6-3-2-4-7-22)18-20-10-13-24-23(16-20)28-26(31(24)14-5-15-32)29-25(33)21-11-8-19(17-27)9-12-21/h8-13,16,22,32H,2-7,14-15,18H2,1H3,(H,28,29,33).
What are the key properties of 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[[cyclohexyl(methyl)amino]methyl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44589757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).