1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid

C21H20ClN3O4 — CID 23369532

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccc(Cl)cc3n2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20ClN3O4/c22-15-2-3-16-17(10-15)25(11-13-1-4-18-19(9-13)29-12-28-18)21(23-16)24-7-5-14(6-8-24)20(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,26,27)
InChIKeyOGKZIARVZHYZPZ-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.77
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid

1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 23369532) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid
PubChem CID23369532
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccc(Cl)cc3n2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20ClN3O4/c22-15-2-3-16-17(10-15)25(11-13-1-4-18-19(9-13)29-12-28-18)21(23-16)24-7-5-14(6-8-24)20(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,26,27)
InChIKeyOGKZIARVZHYZPZ-UHFFFAOYSA-N
XLogP3.77
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-4-carboxamide
CID 30444920
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
ethyl 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinolin-2-yl]piperidine-4-carboxylate
CID 21183904
1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2H-quinazolin-1-yl]piperidine-4-carboxylic acid
CID 66686753
1-[[(2S,5R)-5-(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl]piperidine-4-carboxylic acid
CID 133113844
1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-N-cyclopentylpiperidine-4-carboxamide
CID 50996120
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119903896

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid (CID 23369532) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc3ccc(Cl)cc3n2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OGKZIARVZHYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-15-2-3-16-17(10-15)25(11-13-1-4-18-19(9-13)29-12-28-18)21(23-16)24-7-5-14(6-8-24)20(26)27/h1-4,9-10,14H,5-8,11-12H2,(H,26,27).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid?
1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 413.86 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-6-chlorobenzimidazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23369532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).