2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid

C15H21N3O3 — CID 61198603

IUPAC2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
SMILESCN1CCC(NC(=O)N(C)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-17-9-7-11(8-10-17)16-15(21)18(2)13-6-4-3-5-12(13)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXLHBGRAEVYJJKI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.62
Rot. Bonds3

About 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid

2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid (PubChem CID 61198603) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
PubChem CID61198603
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
SMILESCN1CCC(NC(=O)N(C)c2ccccc2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-17-9-7-11(8-10-17)16-15(21)18(2)13-6-4-3-5-12(13)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyXLHBGRAEVYJJKI-UHFFFAOYSA-N
XLogP1.62
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
2-[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]benzoic acid
CID 106258157
methyl 2-[cyclopropylcarbamoyl(methyl)amino]benzoate
CID 62700811
2-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]benzoic acid
CID 62409411
1-(4-aminophenyl)-1-methyl-3-(1-methylpiperidin-4-yl)urea
CID 69068951
2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 61186798
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-(1-methylpiperidine-4-carbonyl)benzoic acid
CID 116836422
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
N-(1-methylpiperidin-4-yl)-3-oxo-3-phenylpropanamide
CID 110463372
2-[(2-amino-2-cyclopropylpropanoyl)-methylamino]benzoic acid
CID 61158423

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid (CID 61198603) is 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid is CN1CCC(NC(=O)N(C)c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid?
The InChIKey is XLHBGRAEVYJJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17-9-7-11(8-10-17)16-15(21)18(2)13-6-4-3-5-12(13)14(19)20/h3-6,11H,7-10H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid?
2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61198603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).