6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid

C19H26N2O4 — CID 122113753

IUPAC6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C19H26N2O4/c1-13-3-6-15(7-4-13)8-10-17(22)20-11-18(23)21-12-16(19(24)25)9-5-14(21)2/h3-4,6-7,14,16H,5,8-12H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyKXYWWEFDDUJAJE-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.76
Rot. Bonds6

About 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 122113753) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID122113753
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C19H26N2O4/c1-13-3-6-15(7-4-13)8-10-17(22)20-11-18(23)21-12-16(19(24)25)9-5-14(21)2/h3-4,6-7,14,16H,5,8-12H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyKXYWWEFDDUJAJE-UHFFFAOYSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(butanoylamino)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113995
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 120571482
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119632681
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid (CID 122113753) is 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid is Cc1ccc(CCC(=O)NCC(=O)N2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is KXYWWEFDDUJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-3-6-15(7-4-13)8-10-17(22)20-11-18(23)21-12-16(19(24)25)9-5-14(21)2/h3-4,6-7,14,16H,5,8-12H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).