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

Name: Methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₈N₂O₄ — CID 59342834

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
PubChem CID	59342834
Molecular Formula	C₁₄H₁₈N₂O₄
Molecular Weight	278.31 g/mol
Exact Mass	278.13
IUPAC Name	methyl 4-[(4-acetamidophenyl)methylamino]-4-oxobutanoate
SMILES	COC(=O)CCC(=O)NCc1ccc(NC(C)=O)cc1
InChI	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)
InChIKey	HPZDLTUNPQAFCQ-UHFFFAOYSA-N
XLogP	1.21
TPSA	84.50 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.31
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 59342834 — identifiers, structure, computed properties (public domain)

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