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

C24H28ClN3O3 — CID 18733987

IUPACN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCn1c(CN(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C24H28ClN3O3/c1-4-10-28-20-13-18(25)6-7-19(20)26-23(28)14-27(11-9-16(2)3)24(29)17-5-8-21-22(12-17)31-15-30-21/h5-8,12-13,16H,4,9-11,14-15H2,1-3H3
InChIKeySJGARYRCUJKOOJ-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.52
Rot. Bonds8

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

N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18733987) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18733987
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCn1c(CN(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C24H28ClN3O3/c1-4-10-28-20-13-18(25)6-7-19(20)26-23(28)14-27(11-9-16(2)3)24(29)17-5-8-21-22(12-17)31-15-30-21/h5-8,12-13,16H,4,9-11,14-15H2,1-3H3
InChIKeySJGARYRCUJKOOJ-UHFFFAOYSA-N
XLogP5.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.52
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-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide (CID 18733987) is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide is CCCn1c(CN(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21.
What is the InChIKey of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SJGARYRCUJKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-10-28-20-13-18(25)6-7-19(20)26-23(28)14-27(11-9-16(2)3)24(29)17-5-8-21-22(12-17)31-15-30-21/h5-8,12-13,16H,4,9-11,14-15H2,1-3H3.
What are the key properties of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide?
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).