1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid

C15H21N3O3 — CID 82026228

IUPAC1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1cc(N)ccc1NC(=O)CN1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-10-7-12(16)4-5-13(10)17-14(19)9-18-6-2-3-11(8-18)15(20)21/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyFTDGUAABWBLHRN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.31
Rot. Bonds4

About 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid

1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 82026228) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID82026228
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCc1cc(N)ccc1NC(=O)CN1CCCC(C(=O)O)C1
InChIInChI=1S/C15H21N3O3/c1-10-7-12(16)4-5-13(10)17-14(19)9-18-6-2-3-11(8-18)15(20)21/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyFTDGUAABWBLHRN-UHFFFAOYSA-N
XLogP1.31
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-methylphenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 107227238
N-(4-amino-2-methylphenyl)-2-(4-hydroxy-3-methylpiperidin-1-yl)acetamide
CID 114677873
1-[2-(4-amino-2-chloroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43082326
N-(4-amino-2-methylphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)acetamide
CID 79181994
1-[2-(5-amino-2-chloroanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43375570
N-(4-amino-2-methylphenyl)-2-(2-ethylpyrrolidin-1-yl)acetamide
CID 54882930
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(4-amino-2-methylphenyl)acetamide
CID 65319594
1-[2-[2,5-di(propan-2-yl)anilino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 154845582
1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026204
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
N-(4-amino-2-methylphenyl)-3-(4-methylazepan-1-yl)propanamide
CID 63623312
1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid (CID 82026228) is 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid is Cc1cc(N)ccc1NC(=O)CN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is FTDGUAABWBLHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-7-12(16)4-5-13(10)17-14(19)9-18-6-2-3-11(8-18)15(20)21/h4-5,7,11H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82026228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).