2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

C28H31ClN2O3 — CID 133214649

IUPAC2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESO=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C28H31ClN2O3/c29-25-15-12-24(13-16-25)21-31(27(33)17-14-22-8-3-1-4-9-22)26(28(34)30-18-7-19-32)20-23-10-5-2-6-11-23/h1-6,8-13,15-16,26,32H,7,14,17-21H2,(H,30,34)
InChIKeyRIAWREUNMAWSJU-UHFFFAOYSA-N
MW479.02 g/mol
LogP4.41
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (PubChem CID 133214649) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
PubChem CID133214649
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
SMILESO=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C28H31ClN2O3/c29-25-15-12-24(13-16-25)21-31(27(33)17-14-22-8-3-1-4-9-22)26(28(34)30-18-7-19-32)20-23-10-5-2-6-11-23/h1-6,8-13,15-16,26,32H,7,14,17-21H2,(H,30,34)
InChIKeyRIAWREUNMAWSJU-UHFFFAOYSA-N
XLogP4.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640258
(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
2-[(4-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133265472
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618944
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640149
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100681260

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide (CID 133214649) is 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is O=C(NCCCO)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
The InChIKey is RIAWREUNMAWSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c29-25-15-12-24(13-16-25)21-31(27(33)17-14-22-8-3-1-4-9-22)26(28(34)30-18-7-19-32)20-23-10-5-2-6-11-23/h1-6,8-13,15-16,26,32H,7,14,17-21H2,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide has a molecular weight of 479.02 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide is sourced from PubChem (CID 133214649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).