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

C26H31N5O3 — CID 44588793

IUPACN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIInChI=1S/C26H31N5O3/c1-17-7-6-10-19(15-17)24(33)29-26-28-21-16-20(11-12-22(21)31(26)14-13-23(27)32)30(2)25(34)18-8-4-3-5-9-18/h6-7,10-12,15-16,18H,3-5,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29,33)
InChIKeyPZTMNGIWLGNPHC-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.02
Rot. Bonds7

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

N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide (PubChem CID 44588793) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide
PubChem CID44588793
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1
InChIInChI=1S/C26H31N5O3/c1-17-7-6-10-19(15-17)24(33)29-26-28-21-16-20(11-12-22(21)31(26)14-13-23(27)32)30(2)25(34)18-8-4-3-5-9-18/h6-7,10-12,15-16,18H,3-5,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29,33)
InChIKeyPZTMNGIWLGNPHC-UHFFFAOYSA-N
XLogP4.02
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide (CID 44588793) is N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)c1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide?
The InChIKey is PZTMNGIWLGNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-7-6-10-19(15-17)24(33)29-26-28-21-16-20(11-12-22(21)31(26)14-13-23(27)32)30(2)25(34)18-8-4-3-5-9-18/h6-7,10-12,15-16,18H,3-5,8-9,13-14H2,1-2H3,(H2,27,32)(H,28,29,33).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide?
N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide has a molecular weight of 461.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 44588793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).