N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

C30H36N2O3 — CID 132615734

IUPACN-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-3-20-31-30(34)28(22-25-14-6-4-7-15-25)32(23-26-16-11-10-13-24(26)2)29(33)19-12-21-35-27-17-8-5-9-18-27/h4-11,13-18,28H,3,12,19-23H2,1-2H3,(H,31,34)
InChIKeyKIHBVEVFWTUWAC-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.32
Rot. Bonds13

About N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 132615734) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID132615734
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-3-20-31-30(34)28(22-25-14-6-4-7-15-25)32(23-26-16-11-10-13-24(26)2)29(33)19-12-21-35-27-17-8-5-9-18-27/h4-11,13-18,28H,3,12,19-23H2,1-2H3,(H,31,34)
InChIKeyKIHBVEVFWTUWAC-UHFFFAOYSA-N
XLogP5.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.32
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

N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 132613875
N-[(2-methylphenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100744587
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 100579109
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132624769
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
N-[(2-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132622485
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 132614382
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (CID 132615734) is N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is KIHBVEVFWTUWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-20-31-30(34)28(22-25-14-6-4-7-15-25)32(23-26-16-11-10-13-24(26)2)29(33)19-12-21-35-27-17-8-5-9-18-27/h4-11,13-18,28H,3,12,19-23H2,1-2H3,(H,31,34).
What are the key properties of N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 472.63 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 132615734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).