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

C22H24ClN3O3 — CID 18733995

IUPACN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN3O3/c1-3-9-25(22(27)15-5-8-19-20(11-15)29-14-28-19)13-21-24-17-7-6-16(23)12-18(17)26(21)10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyXWLPZNXLAUEVHF-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.88
Rot. Bonds7

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

N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 18733995) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide
PubChem CID18733995
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide
SMILESCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24ClN3O3/c1-3-9-25(22(27)15-5-8-19-20(11-15)29-14-28-19)13-21-24-17-7-6-16(23)12-18(17)26(21)10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3
InChIKeyXWLPZNXLAUEVHF-UHFFFAOYSA-N
XLogP4.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.88
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-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 18733995) is N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is XWLPZNXLAUEVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-9-25(22(27)15-5-8-19-20(11-15)29-14-28-19)13-21-24-17-7-6-16(23)12-18(17)26(21)10-4-2/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide?
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 4.88, 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-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).