1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide

C21H30ClN3O3 — CID 49407372

IUPAC1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)CC(NC(C)=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H30ClN3O3/c1-3-4-11-23-21(28)17-6-5-12-25(14-17)20(27)13-19(24-15(2)26)16-7-9-18(22)10-8-16/h7-10,17,19H,3-6,11-14H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyLLNIGZAUJRROPE-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.06
Rot. Bonds8

About 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide

1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide (PubChem CID 49407372) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide
PubChem CID49407372
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)CC(NC(C)=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H30ClN3O3/c1-3-4-11-23-21(28)17-6-5-12-25(14-17)20(27)13-19(24-15(2)26)16-7-9-18(22)10-8-16/h7-10,17,19H,3-6,11-14H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyLLNIGZAUJRROPE-UHFFFAOYSA-N
XLogP3.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
CID 86985211
N-[1-(4-chlorophenyl)-3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide
CID 119491794
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
N-(2-aminoethyl)-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxamide
CID 119480003
N-[1-(4-chlorophenyl)-3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119545597
3-acetamido-3-(4-chlorophenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55717805
N-[1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 110676816
(2S)-1-[3-acetamido-3-(4-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365109
N-[1-(4-chlorophenyl)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 55902543
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890851
2-[(2R)-4-[(3S)-3-acetamido-3-(4-chlorophenyl)propanoyl]morpholin-2-yl]acetic acid
CID 125132677
N-[1-(4-chlorophenyl)pentyl]acetamide
CID 23652178

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide (CID 49407372) is 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide is CCCCNC(=O)C1CCCN(C(=O)CC(NC(C)=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide?
The InChIKey is LLNIGZAUJRROPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-3-4-11-23-21(28)17-6-5-12-25(14-17)20(27)13-19(24-15(2)26)16-7-9-18(22)10-8-16/h7-10,17,19H,3-6,11-14H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide?
1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetamido-3-(4-chlorophenyl)propanoyl]-N-butylpiperidine-3-carboxamide is sourced from PubChem (CID 49407372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).