N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide

C35H47N7O — CID 11534381

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(C1CCCCC1)C1CCC(NCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C35H47N7O/c1-2-22-42(29-8-4-3-5-9-29)30-18-16-28(17-19-30)38-23-26-12-14-27(15-13-26)35(43)41(24-33-36-20-21-37-33)25-34-39-31-10-6-7-11-32(31)40-34/h6-7,10-15,20-21,28-30,38H,2-5,8-9,16-19,22-25H2,1H3,(H,36,37)(H,39,40)
InChIKeyHTTZDBOBCAZFKO-UHFFFAOYSA-N
MW581.81 g/mol
LogP6.57
Rot. Bonds12

About N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide

N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 11534381) has the molecular formula C35H47N7O and a molecular weight of 581.81 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide
PubChem CID11534381
Molecular FormulaC35H47N7O
Molecular Weight581.81 g/mol
Exact Mass581.38
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide
SMILESCCCN(C1CCCCC1)C1CCC(NCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C35H47N7O/c1-2-22-42(29-8-4-3-5-9-29)30-18-16-28(17-19-30)38-23-26-12-14-27(15-13-26)35(43)41(24-33-36-20-21-37-33)25-34-39-31-10-6-7-11-32(31)40-34/h6-7,10-15,20-21,28-30,38H,2-5,8-9,16-19,22-25H2,1H3,(H,36,37)(H,39,40)
InChIKeyHTTZDBOBCAZFKO-UHFFFAOYSA-N
XLogP6.57
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide (CID 11534381) is N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide is CCCN(C1CCCCC1)C1CCC(NCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide?
The InChIKey is HTTZDBOBCAZFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O/c1-2-22-42(29-8-4-3-5-9-29)30-18-16-28(17-19-30)38-23-26-12-14-27(15-13-26)35(43)41(24-33-36-20-21-37-33)25-34-39-31-10-6-7-11-32(31)40-34/h6-7,10-15,20-21,28-30,38H,2-5,8-9,16-19,22-25H2,1H3,(H,36,37)(H,39,40).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide?
N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 581.81 g/mol, XLogP of 6.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-[[[4-[cyclohexyl(propyl)amino]cyclohexyl]amino]methyl]-N-(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 11534381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).