N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide

C31H33N3O3 — CID 53103442

IUPACN-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
SMILESCCc1ccc(CNC(=O)C(C)C2CCN(C(=O)c3ccc4oc(-c5ccccc5)nc4c3)CC2)cc1
InChIInChI=1S/C31H33N3O3/c1-3-22-9-11-23(12-10-22)20-32-29(35)21(2)24-15-17-34(18-16-24)31(36)26-13-14-28-27(19-26)33-30(37-28)25-7-5-4-6-8-25/h4-14,19,21,24H,3,15-18,20H2,1-2H3,(H,32,35)
InChIKeyYLLJJDFALARAEH-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.86
Rot. Bonds7

About N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide

N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide (PubChem CID 53103442) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
PubChem CID53103442
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC NameN-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
SMILESCCc1ccc(CNC(=O)C(C)C2CCN(C(=O)c3ccc4oc(-c5ccccc5)nc4c3)CC2)cc1
InChIInChI=1S/C31H33N3O3/c1-3-22-9-11-23(12-10-22)20-32-29(35)21(2)24-15-17-34(18-16-24)31(36)26-13-14-28-27(19-26)33-30(37-28)25-7-5-4-6-8-25/h4-14,19,21,24H,3,15-18,20H2,1-2H3,(H,32,35)
InChIKeyYLLJJDFALARAEH-UHFFFAOYSA-N
XLogP5.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide 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

(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-N-propylpropanamide
CID 95083620
(2R)-N-[(4-methylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propanamide
CID 92503917
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083829
(2S)-N-(3-ethoxypropyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083674
(2R)-N-(2-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083556
(2S)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]-1-piperidin-1-ylpropan-1-one
CID 93061123
(2R)-N-(3-chlorophenyl)-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 95083560
N-(2-methoxyethyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103501
N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103512
N-[(4-chlorophenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53103367
(2S)-N-cyclopentyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95083824
N-cycloheptyl-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103487

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide (CID 53103442) is N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide is CCc1ccc(CNC(=O)C(C)C2CCN(C(=O)c3ccc4oc(-c5ccccc5)nc4c3)CC2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is YLLJJDFALARAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-22-9-11-23(12-10-22)20-32-29(35)21(2)24-15-17-34(18-16-24)31(36)26-13-14-28-27(19-26)33-30(37-28)25-7-5-4-6-8-25/h4-14,19,21,24H,3,15-18,20H2,1-2H3,(H,32,35).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide?
N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 495.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-[1-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 53103442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).