1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

C18H24N2O4 — CID 122121543

IUPAC1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC(=O)c1ccccc1NC(=O)C(C)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H24N2O4/c1-11-8-14(18(23)24)10-20(9-11)12(2)17(22)19-16-7-5-4-6-15(16)13(3)21/h4-7,11-12,14H,8-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyIYKWQLQDSCQFSQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.26
Rot. Bonds5

About 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121543) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121543
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC(=O)c1ccccc1NC(=O)C(C)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C18H24N2O4/c1-11-8-14(18(23)24)10-20(9-11)12(2)17(22)19-16-7-5-4-6-15(16)13(3)21/h4-7,11-12,14H,8-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyIYKWQLQDSCQFSQ-UHFFFAOYSA-N
XLogP2.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501
1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121558
(2S)-N-(2-acetylphenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250084
1-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121551
5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
CID 122121679
(2R)-N-(3-chloro-2-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430806
1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121672
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 9276896
(2S)-N-(2-benzoylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 27132550
(2S)-N-(2-chloro-3-pyridinyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430826
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097
(2S)-N-(2-acetylphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249385

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (CID 122121543) is 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is CC(=O)c1ccccc1NC(=O)C(C)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IYKWQLQDSCQFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-8-14(18(23)24)10-20(9-11)12(2)17(22)19-16-7-5-4-6-15(16)13(3)21/h4-7,11-12,14H,8-10H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).