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

C21H22ClN3O3 — CID 18733880

IUPACN-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClN3O3/c1-13(2)10-25(21(26)14-4-7-18-19(8-14)28-12-27-18)11-20-23-16-6-5-15(22)9-17(16)24(20)3/h4-9,13H,10-12H2,1-3H3
InChIKeyJRELEKOTPXQJLY-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.25
Rot. Bonds5

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

N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18733880) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18733880
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22ClN3O3/c1-13(2)10-25(21(26)14-4-7-18-19(8-14)28-12-27-18)11-20-23-16-6-5-15(22)9-17(16)24(20)3/h4-9,13H,10-12H2,1-3H3
InChIKeyJRELEKOTPXQJLY-UHFFFAOYSA-N
XLogP4.25
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
N-[4-(1H-benzimidazol-2-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090038

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 18733880) is N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is JRELEKOTPXQJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)10-25(21(26)14-4-7-18-19(8-14)28-12-27-18)11-20-23-16-6-5-15(22)9-17(16)24(20)3/h4-9,13H,10-12H2,1-3H3.
What are the key properties of N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).