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

C23H26ClN3O3 — CID 18733976

IUPACN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3O3/c1-4-9-27-19-11-17(24)6-7-18(19)25-22(27)13-26(12-15(2)3)23(28)16-5-8-20-21(10-16)30-14-29-20/h5-8,10-11,15H,4,9,12-14H2,1-3H3
InChIKeyHLEBZVXORZXFRQ-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.13
Rot. Bonds7

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

N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18733976) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18733976
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3O3/c1-4-9-27-19-11-17(24)6-7-18(19)25-22(27)13-26(12-15(2)3)23(28)16-5-8-20-21(10-16)30-14-29-20/h5-8,10-11,15H,4,9,12-14H2,1-3H3
InChIKeyHLEBZVXORZXFRQ-UHFFFAOYSA-N
XLogP5.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.13
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-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 18733976) is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CCCn1c(CN(CC(C)C)C(=O)c2ccc3c(c2)OCO3)nc2ccc(Cl)cc21.
What is the InChIKey of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is HLEBZVXORZXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-4-9-27-19-11-17(24)6-7-18(19)25-22(27)13-26(12-15(2)3)23(28)16-5-8-20-21(10-16)30-14-29-20/h5-8,10-11,15H,4,9,12-14H2,1-3H3.
What are the key properties of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 5.13, 7 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-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).