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

C23H26ClN3O3 — CID 18734536

IUPACN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClN3O3/c1-3-5-11-26(23(28)16-6-9-20-21(12-16)30-15-29-20)14-22-25-18-8-7-17(24)13-19(18)27(22)10-4-2/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3
InChIKeyMSPGDSFANFMURP-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.27
Rot. Bonds8

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

N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 18734536) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID18734536
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H26ClN3O3/c1-3-5-11-26(23(28)16-6-9-20-21(12-16)30-15-29-20)14-22-25-18-8-7-17(24)13-19(18)27(22)10-4-2/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3
InChIKeyMSPGDSFANFMURP-UHFFFAOYSA-N
XLogP5.27
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.27
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-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090030
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
N-{3-[1-(2,5-dimethylbenzyl)-1H-benzimidazol-2-yl]propyl}-3,4-dimethoxybenzamide
CID 4656833
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 18734536) is N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is CCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MSPGDSFANFMURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-5-11-26(23(28)16-6-9-20-21(12-16)30-15-29-20)14-22-25-18-8-7-17(24)13-19(18)27(22)10-4-2/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3.
What are the key properties of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18734536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).