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

C35H38ClN5O2 — CID 21223784

IUPACN-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H38ClN5O2/c1-38(34(42)28-9-3-2-4-10-28)25-30(29-11-7-12-31(36)23-29)15-19-39-17-8-18-40(21-20-39)35-37-32-13-5-6-14-33(32)41(35)24-27-16-22-43-26-27/h2-7,9-14,16,22-23,26,30H,8,15,17-21,24-25H2,1H3
InChIKeyVOVCPYOKSHILOY-UHFFFAOYSA-N
MW596.18 g/mol
LogP6.79
Rot. Bonds10

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

N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (PubChem CID 21223784) has the molecular formula C35H38ClN5O2 and a molecular weight of 596.18 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
PubChem CID21223784
Molecular FormulaC35H38ClN5O2
Molecular Weight596.18 g/mol
Exact Mass595.27
IUPAC NameN-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1cccc(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C35H38ClN5O2/c1-38(34(42)28-9-3-2-4-10-28)25-30(29-11-7-12-31(36)23-29)15-19-39-17-8-18-40(21-20-39)35-37-32-13-5-6-14-33(32)41(35)24-27-16-22-43-26-27/h2-7,9-14,16,22-23,26,30H,8,15,17-21,24-25H2,1H3
InChIKeyVOVCPYOKSHILOY-UHFFFAOYSA-N
XLogP6.79
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.18
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide
CID 21223606
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-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
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-chlorophenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223713
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-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
CID 21223586
N-[2-(3-chlorophenyl)-4-[4-(1-pentylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 67652200
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
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223669

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide (CID 21223784) is N-[2-(3-chlorophenyl)-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-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCCN(c2nc3ccccc3n2Cc2ccoc2)CC1)c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
The InChIKey is VOVCPYOKSHILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN5O2/c1-38(34(42)28-9-3-2-4-10-28)25-30(29-11-7-12-31(36)23-29)15-19-39-17-8-18-40(21-20-39)35-37-32-13-5-6-14-33(32)41(35)24-27-16-22-43-26-27/h2-7,9-14,16,22-23,26,30H,8,15,17-21,24-25H2,1H3.
What are the key properties of N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide?
N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide has a molecular weight of 596.18 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-[4-[1-(furan-3-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 21223784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).