1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide

C33H39N3O4 — CID 164627679

IUPAC1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCCCCCC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H39N3O4/c1-2-3-6-15-30(37)35-31(26-16-18-29(19-17-26)40-24-25-11-7-4-8-12-25)33(39)36-22-20-27(21-23-36)32(38)34-28-13-9-5-10-14-28/h4-5,7-14,16-19,27,31H,2-3,6,15,20-24H2,1H3,(H,34,38)(H,35,37)/t31-/m0/s1
InChIKeyWUPBOIFEUCRROC-HKBQPEDESA-N
MW541.69 g/mol
LogP5.88
Rot. Bonds12

About 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide

1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 164627679) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID164627679
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Name1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCCCCCC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H39N3O4/c1-2-3-6-15-30(37)35-31(26-16-18-29(19-17-26)40-24-25-11-7-4-8-12-25)33(39)36-22-20-27(21-23-36)32(38)34-28-13-9-5-10-14-28/h4-5,7-14,16-19,27,31H,2-3,6,15,20-24H2,1H3,(H,34,38)(H,35,37)/t31-/m0/s1
InChIKeyWUPBOIFEUCRROC-HKBQPEDESA-N
XLogP5.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-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

1-(2-methylpropanoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 113008208
1-(4-tert-butylbenzoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1003986
1-methylsulfonyl-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 1082619
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
4-N-(4-phenylmethoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144415
N-[4-(4-phenylmethoxyanilino)phenyl]cyclopropanecarboxamide
CID 112988911
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
N-phenyl-1-[2-(4-propoxyphenoxy)acetyl]piperidine-4-carboxamide
CID 41499383
1-(dimethylsulfamoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 41454969
N-[1-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]hexanamide
CID 42703671
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide (CID 164627679) is 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide is CCCCCC(=O)N[C@H](C(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is WUPBOIFEUCRROC-HKBQPEDESA-N. The full InChI is InChI=1S/C33H39N3O4/c1-2-3-6-15-30(37)35-31(26-16-18-29(19-17-26)40-24-25-11-7-4-8-12-25)33(39)36-22-20-27(21-23-36)32(38)34-28-13-9-5-10-14-28/h4-5,7-14,16-19,27,31H,2-3,6,15,20-24H2,1H3,(H,34,38)(H,35,37)/t31-/m0/s1.
What are the key properties of 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide?
1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hexanoylamino)-2-(4-phenylmethoxyphenyl)acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 164627679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).