N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

C33H39Cl2N5O4 — CID 57272274

IUPACN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2ccc(Cl)c(Cl)c2)c(C)c(OC)c1OC
InChIInChI=1S/C33H39Cl2N5O4/c1-21-24(19-29(42-2)31(44-4)30(21)43-3)32(41)36-20-23(22-10-11-25(34)26(35)18-22)12-15-39-13-7-14-40(17-16-39)33-37-27-8-5-6-9-28(27)38-33/h5-6,8-11,18-19,23H,7,12-17,20H2,1-4H3,(H,36,41)(H,37,38)
InChIKeyFQZITQOHJWBXDB-UHFFFAOYSA-N
MW640.61 g/mol
LogP6.32
Rot. Bonds11

About N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57272274) has the molecular formula C33H39Cl2N5O4 and a molecular weight of 640.61 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
PubChem CID57272274
Molecular FormulaC33H39Cl2N5O4
Molecular Weight640.61 g/mol
Exact Mass639.24
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2ccc(Cl)c(Cl)c2)c(C)c(OC)c1OC
InChIInChI=1S/C33H39Cl2N5O4/c1-21-24(19-29(42-2)31(44-4)30(21)43-3)32(41)36-20-23(22-10-11-25(34)26(35)18-22)12-15-39-13-7-14-40(17-16-39)33-37-27-8-5-6-9-28(27)38-33/h5-6,8-11,18-19,23H,7,12-17,20H2,1-4H3,(H,36,41)(H,37,38)
InChIKeyFQZITQOHJWBXDB-UHFFFAOYSA-N
XLogP6.32
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-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-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-pyridin-3-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57210753
N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-hydroxy-2-(4-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57041540
N-[2-(3,4-dimethylphenyl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57311642
N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57311223
N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57233548
N-[4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57019093
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57198724
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 56983090
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
[3-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-3-pyridin-4-ylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18465055
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
(3R)-1-(1H-benzimidazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876760

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The IUPAC name of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57272274) is N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The canonical SMILES for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4[nH]3)CC2)c2ccc(Cl)c(Cl)c2)c(C)c(OC)c1OC.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
The InChIKey is FQZITQOHJWBXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O4/c1-21-24(19-29(42-2)31(44-4)30(21)43-3)32(41)36-20-23(22-10-11-25(34)26(35)18-22)12-15-39-13-7-14-40(17-16-39)33-37-27-8-5-6-9-28(27)38-33/h5-6,8-11,18-19,23H,7,12-17,20H2,1-4H3,(H,36,41)(H,37,38).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide?
N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 640.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57272274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).