1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid

C16H22N2O3 — CID 115341439

IUPAC1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CCc2ccc(N)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(15(20)21)9-2-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21)
InChIKeyXPFJLZCOZXAJEO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds4

About 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid

1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 115341439) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID115341439
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CCc2ccc(N)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(15(20)21)9-2-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21)
InChIKeyXPFJLZCOZXAJEO-UHFFFAOYSA-N
XLogP1.91
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
3-(4-aminophenyl)-1-(3-hydroxy-3-methylazetidin-1-yl)propan-1-one
CID 107210532
4-[3-(3-ethyl-3-methylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 120692021
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
N-cyclopentyl-1-[3-(4-fluorophenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 110249120
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
CID 119548819
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119548818
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid (CID 115341439) is 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)CCc2ccc(N)cc2)C1.
What is the InChIKey of 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is XPFJLZCOZXAJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(15(20)21)9-2-10-18(11-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-4,6-7H,2,5,8-11,17H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid?
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 115341439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).