N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

C30H36N2O3 — CID 133226961

IUPACN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-3-24(2)31-30(34)28(22-25-14-7-4-8-15-25)32(23-26-16-9-5-10-17-26)29(33)20-13-21-35-27-18-11-6-12-19-27/h4-12,14-19,24,28H,3,13,20-23H2,1-2H3,(H,31,34)
InChIKeyWUJAGWVUNCPDOO-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.40
Rot. Bonds13

About N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide

N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (PubChem CID 133226961) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
PubChem CID133226961
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C30H36N2O3/c1-3-24(2)31-30(34)28(22-25-14-7-4-8-15-25)32(23-26-16-9-5-10-17-26)29(33)20-13-21-35-27-18-11-6-12-19-27/h4-12,14-19,24,28H,3,13,20-23H2,1-2H3,(H,31,34)
InChIKeyWUJAGWVUNCPDOO-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
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-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133259862
N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100515711
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707069
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-(4-phenoxybutanoyl)amino]butanamide
CID 100661406
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133227034
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 100640479
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100540964
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide (CID 133226961) is N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
The InChIKey is WUJAGWVUNCPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-24(2)31-30(34)28(22-25-14-7-4-8-15-25)32(23-26-16-9-5-10-17-26)29(33)20-13-21-35-27-18-11-6-12-19-27/h4-12,14-19,24,28H,3,13,20-23H2,1-2H3,(H,31,34).
What are the key properties of N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide?
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide has a molecular weight of 472.63 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 133226961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).