N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C25H28ClN3O3 — CID 18733766

IUPACN-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccc(Cl)cc2n1C1CCCC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28ClN3O3/c1-16(2)13-28(25(30)17-7-10-22-23(11-17)32-15-31-22)14-24-27-20-9-8-18(26)12-21(20)29(24)19-5-3-4-6-19/h7-12,16,19H,3-6,13-15H2,1-2H3
InChIKeyHJNAVPZGPUSVSC-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.83
Rot. Bonds6

About N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18733766) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18733766
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC NameN-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccc(Cl)cc2n1C1CCCC1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28ClN3O3/c1-16(2)13-28(25(30)17-7-10-22-23(11-17)32-15-31-22)14-24-27-20-9-8-18(26)12-21(20)29(24)19-5-3-4-6-19/h7-12,16,19H,3-6,13-15H2,1-2H3
InChIKeyHJNAVPZGPUSVSC-UHFFFAOYSA-N
XLogP5.83
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(2-Amino-benzoimidazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 24746866
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide
CID 751094
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 2208803
(3,4-dimethoxyphenyl)(1-isopropyl-1H-benzimidazol-2-yl)methanone
CID 672916
1,3-Benzodioxol-5-yl-(5,6-dimethylbenzimidazol-1-yl)methanone
CID 660175
(3,4-Dimethoxy-phenyl)-[4-(5-fluoro-2-methyl-benzoimidazol-1-yl)-piperidin-1-yl]-methanone
CID 644855
N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 3237594
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1-(3-methylphenyl)-1H-benzimidazole-5-carboxamide
CID 3655847
3,4-dimethoxy-N-(3-{1-[(2-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}propyl)benzamide
CID 4671577
N-{(Z)-2-Benzo[1,3]dioxol-5-yl-1-[2-(1H-benzoimidazol-2-yl)-ethylcarbamoyl]-vinyl}-2-chloro-benzamide
CID 6524333
1,3-benzodioxol-5-yl{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone
CID 16191313
US11040966, Example 5.304
CID 118127367

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 18733766) is N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CN(Cc1nc2ccc(Cl)cc2n1C1CCCC1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HJNAVPZGPUSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-16(2)13-28(25(30)17-7-10-22-23(11-17)32-15-31-22)14-24-27-20-9-8-18(26)12-21(20)29(24)19-5-3-4-6-19/h7-12,16,19H,3-6,13-15H2,1-2H3.
What are the key properties of N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).