1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide

C22H30ClN3O4 — CID 95787732

IUPAC1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)C1
InChIInChI=1S/C22H30ClN3O4/c1-2-4-20(28)26-10-3-5-16(14-26)22(30)25-11-8-15(9-12-25)21(29)24-18-13-17(23)6-7-19(18)27/h6-7,13,15-16,27H,2-5,8-12,14H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyYGMBUGBVGBKRPX-INIZCTEOSA-N
MW435.95 g/mol
LogP3.26
Rot. Bonds5

About 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide

1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 95787732) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID95787732
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)C1
InChIInChI=1S/C22H30ClN3O4/c1-2-4-20(28)26-10-3-5-16(14-26)22(30)25-11-8-15(9-12-25)21(29)24-18-13-17(23)6-7-19(18)27/h6-7,13,15-16,27H,2-5,8-12,14H2,1H3,(H,24,29)/t16-/m0/s1
InChIKeyYGMBUGBVGBKRPX-INIZCTEOSA-N
XLogP3.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-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

2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 162792957
N-(5-chloro-2-hydroxyphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 2953828
1-(1-butanoylpyrrolidine-2-carbonyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 136516101
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
N-(5-chloro-2-hydroxyphenyl)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-4-carboxamide
CID 71864229
N-(5-amino-2-methylphenyl)-1-butanoylpiperidine-3-carboxamide
CID 120568749
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 109150231
N-(5-chloro-2-methoxyphenyl)-1-pentanoylpiperidine-4-carboxamide
CID 113007400
N-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxamide
CID 111113313
N-(4-chloro-2-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55604677
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 112841790
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide (CID 95787732) is 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide is CCCC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)C1.
What is the InChIKey of 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is YGMBUGBVGBKRPX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-2-4-20(28)26-10-3-5-16(14-26)22(30)25-11-8-15(9-12-25)21(29)24-18-13-17(23)6-7-19(18)27/h6-7,13,15-16,27H,2-5,8-12,14H2,1H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide?
1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 95787732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).