3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide

C27H30N6O3 — CID 58742518

IUPAC3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
SMILESCNC(=O)CCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C27H30N6O3/c1-29-24(34)13-14-33-23-12-11-21(32(2)26(36)19-8-4-3-5-9-19)16-22(23)30-27(33)31-25(35)20-10-6-7-18(15-20)17-28/h6-7,10-12,15-16,19H,3-5,8-9,13-14H2,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyGLEKSXZKPJYOJV-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.84
Rot. Bonds7

About 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide

3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide (PubChem CID 58742518) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
PubChem CID58742518
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide
SMILESCNC(=O)CCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIInChI=1S/C27H30N6O3/c1-29-24(34)13-14-33-23-12-11-21(32(2)26(36)19-8-4-3-5-9-19)16-22(23)30-27(33)31-25(35)20-10-6-7-18(15-20)17-28/h6-7,10-12,15-16,19H,3-5,8-9,13-14H2,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyGLEKSXZKPJYOJV-UHFFFAOYSA-N
XLogP3.84
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide (CID 58742518) is 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide is CNC(=O)CCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21.
What is the InChIKey of 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide?
The InChIKey is GLEKSXZKPJYOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-29-24(34)13-14-33-23-12-11-21(32(2)26(36)19-8-4-3-5-9-19)16-22(23)30-27(33)31-25(35)20-10-6-7-18(15-20)17-28/h6-7,10-12,15-16,19H,3-5,8-9,13-14H2,1-2H3,(H,29,34)(H,30,31,35).
What are the key properties of 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide?
3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide has a molecular weight of 486.58 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 58742518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).