2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid

C21H20N2O6 — CID 113083315

IUPAC2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
SMILESO=C(NC1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-19(13-5-6-17-18(11-13)29-12-28-17)22-14-7-9-23(10-8-14)20(25)15-3-1-2-4-16(15)21(26)27/h1-6,11,14H,7-10,12H2,(H,22,24)(H,26,27)
InChIKeyKQAJOQOBOABTBF-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.15
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid

2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid (PubChem CID 113083315) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
PubChem CID113083315
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid
SMILESO=C(NC1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-19(13-5-6-17-18(11-13)29-12-28-17)22-14-7-9-23(10-8-14)20(25)15-3-1-2-4-16(15)21(26)27/h1-6,11,14H,7-10,12H2,(H,22,24)(H,26,27)
InChIKeyKQAJOQOBOABTBF-UHFFFAOYSA-N
XLogP2.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557309
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
N-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557265
3-(1,3-benzodioxole-5-carbonylamino)-N-[1-(2-chlorobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 42853946
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297
N-[2-(cyclopropylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46151858
3-(1,3-benzodioxole-5-carbonylamino)-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 46049134
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2,2-dichloroacetamide
CID 108566835
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26905962

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid (CID 113083315) is 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid is O=C(NC1CCN(C(=O)c2ccccc2C(=O)O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid?
The InChIKey is KQAJOQOBOABTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-19(13-5-6-17-18(11-13)29-12-28-17)22-14-7-9-23(10-8-14)20(25)15-3-1-2-4-16(15)21(26)27/h1-6,11,14H,7-10,12H2,(H,22,24)(H,26,27).
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid?
2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 113083315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).