methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate

C14H18N2O4 — CID 59342834

IUPACmethyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16-12-5-3-11(4-6-12)9-15-13(18)7-8-14(19)20-2/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyHPZDLTUNPQAFCQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.21
Rot. Bonds6

About methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate

methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate (PubChem CID 59342834) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
PubChem CID59342834
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H18N2O4/c1-10(17)16-12-5-3-11(4-6-12)9-15-13(18)7-8-14(19)20-2/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyHPZDLTUNPQAFCQ-UHFFFAOYSA-N
XLogP1.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
N-[(4-acetamidophenyl)methyl]-2-methoxyacetamide
CID 29327648
N-[(4-acetamidophenyl)methyl]-4-aminobutanamide
CID 61260318
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
CID 66826545
N-[(4-acetamidophenyl)methyl]-4-aminobutanamide;hydrochloride
CID 119277262
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080
N-[(4-acetamidophenyl)methyl]-7-aminoheptanamide
CID 61260684
N-[(4-acetamidophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47412659
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
methyl 4-[(3-fluoro-4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 94696051

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate (CID 59342834) is methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCc1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate?
The InChIKey is HPZDLTUNPQAFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)16-12-5-3-11(4-6-12)9-15-13(18)7-8-14(19)20-2/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate?
methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate has a molecular weight of 278.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 59342834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).