1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid

C16H22N2O3 — CID 114429700

IUPAC1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(C)c(N)c2)C(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-3-11-6-7-18(14(8-11)16(20)21)15(19)12-5-4-10(2)13(17)9-12/h4-5,9,11,14H,3,6-8,17H2,1-2H3,(H,20,21)
InChIKeyJHLPYPHFVWPLMX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.29
Rot. Bonds3

About 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid

1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid (PubChem CID 114429700) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
PubChem CID114429700
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)c2ccc(C)c(N)c2)C(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-3-11-6-7-18(14(8-11)16(20)21)15(19)12-5-4-10(2)13(17)9-12/h4-5,9,11,14H,3,6-8,17H2,1-2H3,(H,20,21)
InChIKeyJHLPYPHFVWPLMX-UHFFFAOYSA-N
XLogP2.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114429755
4-ethyl-1-(4-fluoro-3-methylbenzoyl)piperidine-2-carboxylic acid
CID 114427211
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
1-(4-bromo-3-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427265
1-(3-amino-4-methylbenzoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102780395
1-(3-bromo-5-fluorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426990
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
4-ethyl-1-(1-ethylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 114427000
1-(2,3-dichlorobenzoyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427256
1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-ethylpiperidine-2-carboxylic acid
CID 114426967
(2R,4S)-4-(dimethylamino)-1-(3-fluoro-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 97391072

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid (CID 114429700) is 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)c2ccc(C)c(N)c2)C(C(=O)O)C1.
What is the InChIKey of 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid?
The InChIKey is JHLPYPHFVWPLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-11-6-7-18(14(8-11)16(20)21)15(19)12-5-4-10(2)13(17)9-12/h4-5,9,11,14H,3,6-8,17H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid?
1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylbenzoyl)-4-ethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114429700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).