3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid

C15H18N2O4 — CID 103429074

IUPAC3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC2CCC(=O)NC2)c1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)17-10-5-6-11(18)16-7-10/h3-4,10H,5-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJBJUTTGAJWZTSV-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.01
Rot. Bonds3

About 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid

3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid (PubChem CID 103429074) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
PubChem CID103429074
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)NC2CCC(=O)NC2)c1C(=O)O
InChIInChI=1S/C15H18N2O4/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)17-10-5-6-11(18)16-7-10/h3-4,10H,5-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJBJUTTGAJWZTSV-UHFFFAOYSA-N
XLogP1.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(3R)-6-oxopiperidin-3-yl]benzamide
CID 70955192
(6-oxopiperidin-3-yl)carbamic acid
CID 77299994
2,6-dichloro-N-(6-oxopiperidin-3-yl)benzamide
CID 55246624
3-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 63662325
3-amino-4-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63662752
2-fluoro-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 80712340
2-hydroxy-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 63373409
4-chloro-3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 113256480
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220
3-methyl-N-(6-oxopiperidin-3-yl)benzamide
CID 62491778
N-(6-oxopiperidin-3-yl)pyridine-4-carboxamide
CID 62492175
1,3,5-trimethyl-N-(6-oxopiperidin-3-yl)pyrazole-4-carboxamide
CID 62896612

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid (CID 103429074) is 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)NC2CCC(=O)NC2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is JBJUTTGAJWZTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8-3-4-9(2)13(15(20)21)12(8)14(19)17-10-5-6-11(18)16-7-10/h3-4,10H,5-7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid?
3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[(6-oxopiperidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 103429074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).