N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

C25H34N2O4 — CID 132710441

IUPACN-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCOc1cccc(CN(C(=O)CCCOc2ccccc2)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H34N2O4/c1-19(2)17-26-25(29)20(3)27(18-21-10-8-13-23(16-21)30-4)24(28)14-9-15-31-22-11-6-5-7-12-22/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyMAEHPFXMQQLKBR-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.04
Rot. Bonds12

About N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide

N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (PubChem CID 132710441) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
PubChem CID132710441
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
SMILESCOc1cccc(CN(C(=O)CCCOc2ccccc2)C(C)C(=O)NCC(C)C)c1
InChIInChI=1S/C25H34N2O4/c1-19(2)17-26-25(29)20(3)27(18-21-10-8-13-23(16-21)30-4)24(28)14-9-15-31-22-11-6-5-7-12-22/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyMAEHPFXMQQLKBR-UHFFFAOYSA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 100509916
2-[4-(4-chlorophenoxy)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132723651
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 100527476
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132947564
4-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132709884
N-benzyl-4-(4-methoxyphenoxy)-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132657894
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132710924
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714082
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide (CID 132710441) is N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is COc1cccc(CN(C(=O)CCCOc2ccccc2)C(C)C(=O)NCC(C)C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
The InChIKey is MAEHPFXMQQLKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-19(2)17-26-25(29)20(3)27(18-21-10-8-13-23(16-21)30-4)24(28)14-9-15-31-22-11-6-5-7-12-22/h5-8,10-13,16,19-20H,9,14-15,17-18H2,1-4H3,(H,26,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide?
N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide has a molecular weight of 426.56 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 132710441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).