N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide

C28H32N2O3 — CID 100680143

IUPACN-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C28H32N2O3/c1-22-11-9-14-24(19-22)21-30(26(28(32)29-2)20-23-12-5-3-6-13-23)27(31)17-10-18-33-25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18,20-21H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyAJNLMLGINFNDEE-AREMUKBSSA-N
MW444.58 g/mol
LogP4.54
Rot. Bonds11

About N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide

N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide (PubChem CID 100680143) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
PubChem CID100680143
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C28H32N2O3/c1-22-11-9-14-24(19-22)21-30(26(28(32)29-2)20-23-12-5-3-6-13-23)27(31)17-10-18-33-25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18,20-21H2,1-2H3,(H,29,32)/t26-/m1/s1
InChIKeyAJNLMLGINFNDEE-AREMUKBSSA-N
XLogP4.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132616615
4-(4-chlorophenoxy)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132618382
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100706000
N-methyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 132763603
N-methyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132613852
2-[[2-(3-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612947
2-[[2-(4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615726
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132624769
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681760
(2S)-N-methyl-2-[[2-(3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100690991

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide (CID 100680143) is N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide?
The InChIKey is AJNLMLGINFNDEE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-22-11-9-14-24(19-22)21-30(26(28(32)29-2)20-23-12-5-3-6-13-23)27(31)17-10-18-33-25-15-7-4-8-16-25/h3-9,11-16,19,26H,10,17-18,20-21H2,1-2H3,(H,29,32)/t26-/m1/s1.
What are the key properties of N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide?
N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide has a molecular weight of 444.58 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 100680143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).