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

C36H39Cl2N5O2 — CID 21223586

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C36H39Cl2N5O2/c1-26-10-12-27(13-11-26)35(44)40(2)24-29(28-14-15-31(37)32(38)23-28)16-19-41-17-6-18-42(21-20-41)36-39-33-8-3-4-9-34(33)43(36)25-30-7-5-22-45-30/h3-5,7-15,22-23,29H,6,16-21,24-25H2,1-2H3
InChIKeyFSPBSHBNTHYOOB-UHFFFAOYSA-N
MW644.65 g/mol
LogP7.75
Rot. Bonds10

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

N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide (PubChem CID 21223586) has the molecular formula C36H39Cl2N5O2 and a molecular weight of 644.65 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
PubChem CID21223586
Molecular FormulaC36H39Cl2N5O2
Molecular Weight644.65 g/mol
Exact Mass643.25
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C36H39Cl2N5O2/c1-26-10-12-27(13-11-26)35(44)40(2)24-29(28-14-15-31(37)32(38)23-28)16-19-41-17-6-18-42(21-20-41)36-39-33-8-3-4-9-34(33)43(36)25-30-7-5-22-45-30/h3-5,7-15,22-23,29H,6,16-21,24-25H2,1-2H3
InChIKeyFSPBSHBNTHYOOB-UHFFFAOYSA-N
XLogP7.75
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide?
The IUPAC name of 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) is N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccco3)CC2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide?
The InChIKey is FSPBSHBNTHYOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N5O2/c1-26-10-12-27(13-11-26)35(44)40(2)24-29(28-14-15-31(37)32(38)23-28)16-19-41-17-6-18-42(21-20-41)36-39-33-8-3-4-9-34(33)43(36)25-30-7-5-22-45-30/h3-5,7-15,22-23,29H,6,16-21,24-25H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide has a molecular weight of 644.65 g/mol, XLogP of 7.75, 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-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 21223586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).