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

C15H21N3O4 — CID 82026204

IUPAC1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)CN2CCCC(C(=O)O)C2)cc1N
InChIInChI=1S/C15H21N3O4/c1-22-13-5-4-11(7-12(13)16)17-14(19)9-18-6-2-3-10(8-18)15(20)21/h4-5,7,10H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyBCIFFWRMTYSTET-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.01
Rot. Bonds5

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

1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 82026204) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID82026204
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)CN2CCCC(C(=O)O)C2)cc1N
InChIInChI=1S/C15H21N3O4/c1-22-13-5-4-11(7-12(13)16)17-14(19)9-18-6-2-3-10(8-18)15(20)21/h4-5,7,10H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyBCIFFWRMTYSTET-UHFFFAOYSA-N
XLogP1.01
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43440705
1-[2-(3-amino-4-methoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82256028
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026144
N-(3,4-dimethoxyphenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119920227
1-[2-(4-amino-2-methylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026228
N-(3-amino-4-chlorophenyl)-2-(3-methoxypiperidin-1-yl)acetamide
CID 102956361
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
2-(4-aminopiperidin-1-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 79322239
N-(3-amino-4-methylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 43375487
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 86913235
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide;hydrochloride
CID 120728314
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid (CID 82026204) is 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid is COc1ccc(NC(=O)CN2CCCC(C(=O)O)C2)cc1N.
What is the InChIKey of 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is BCIFFWRMTYSTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-13-5-4-11(7-12(13)16)17-14(19)9-18-6-2-3-10(8-18)15(20)21/h4-5,7,10H,2-3,6,8-9,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid?
1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4-methoxyanilino)-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 82026204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).