N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide

C35H37Cl2N5O2 — CID 21223606

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3
InChIKeyKTYHHQZCBHNIBL-UHFFFAOYSA-N
MW630.62 g/mol
LogP7.44
Rot. Bonds10

About N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (PubChem CID 21223606) has the molecular formula C35H37Cl2N5O2 and a molecular weight of 630.62 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
PubChem CID21223606
Molecular FormulaC35H37Cl2N5O2
Molecular Weight630.62 g/mol
Exact Mass629.23
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H37Cl2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3
InChIKeyKTYHHQZCBHNIBL-UHFFFAOYSA-N
XLogP7.44
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223784
N-[2-(3,4-difluorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223662
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
CID 21223586
N-[2-(3,4-dimethoxyphenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223846
N-[2-(3,4-dichlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 21223576
N-[2-(3-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-N-methylbenzamide
CID 21223667
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223654
N-[4-[4-[1-[acetyl(methyl)amino]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223811
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 10211907
N-[4-[4-[1-[(E)-but-2-enyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 21223776
N-[4-[4-[1-(2-cyanoethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)butyl]-N-methylbenzamide
CID 21223547

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (CID 21223606) is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The InChIKey is KTYHHQZCBHNIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N5O2/c1-39(34(43)27-8-3-2-4-9-27)24-29(28-12-13-30(36)31(37)22-28)14-18-40-16-7-17-41(20-19-40)35-38-32-10-5-6-11-33(32)42(35)23-26-15-21-44-25-26/h2-6,8-13,15,21-22,25,29H,7,14,16-20,23-24H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide has a molecular weight of 630.62 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 21223606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).