N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide

C25H34N2O3 — CID 132707069

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C25H34N2O3/c1-5-20(3)26-25(29)21(4)27(18-22-15-13-19(2)14-16-22)24(28)12-9-17-30-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21H,5,9,12,17-18H2,1-4H3,(H,26,29)
InChIKeyZFNUKARKKKLZJU-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.49
Rot. Bonds11

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide (PubChem CID 132707069) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
PubChem CID132707069
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C25H34N2O3/c1-5-20(3)26-25(29)21(4)27(18-22-15-13-19(2)14-16-22)24(28)12-9-17-30-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21H,5,9,12,17-18H2,1-4H3,(H,26,29)
InChIKeyZFNUKARKKKLZJU-UHFFFAOYSA-N
XLogP4.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.49
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-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 132714191
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707068
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132655245
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100618177
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-phenoxybutanamide
CID 100555164
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 133226961
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132699458
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100549543
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide (CID 132707069) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide?
The InChIKey is ZFNUKARKKKLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-5-20(3)26-25(29)21(4)27(18-22-15-13-19(2)14-16-22)24(28)12-9-17-30-23-10-7-6-8-11-23/h6-8,10-11,13-16,20-21H,5,9,12,17-18H2,1-4H3,(H,26,29).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide has a molecular weight of 410.56 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 132707069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).