2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H31ClN2O3 — CID 133262315

IUPAC2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H31ClN2O3/c1-20(2)30-28(33)26(17-22-9-5-4-6-10-22)31(18-23-12-14-24(29)15-13-23)27(32)19-34-25-11-7-8-21(3)16-25/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)
InChIKeyCANKJTIVPLYOLU-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.19
Rot. Bonds10

About 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133262315) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133262315
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C28H31ClN2O3/c1-20(2)30-28(33)26(17-22-9-5-4-6-10-22)31(18-23-12-14-24(29)15-13-23)27(32)19-34-25-11-7-8-21(3)16-25/h4-16,20,26H,17-19H2,1-3H3,(H,30,33)
InChIKeyCANKJTIVPLYOLU-UHFFFAOYSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508421
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132665365
2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262645
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100545985
(2R)-2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100647121
(2S)-N-methyl-2-[[2-(3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100690991
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537959
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515670
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133228401
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196125
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133262315) is 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is CANKJTIVPLYOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-20(2)30-28(33)26(17-22-9-5-4-6-10-22)31(18-23-12-14-24(29)15-13-23)27(32)19-34-25-11-7-8-21(3)16-25/h4-16,20,26H,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 479.02 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133262315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).