methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate

C16H22N2O4 — CID 17201246

IUPACmethyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCC(C)NC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H22N2O4/c1-4-11(2)17-16(21)12-5-7-13(8-6-12)18-14(19)9-10-15(20)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyOGCWBJRMJKOQNY-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.11
Rot. Bonds7

About methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate

methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate (PubChem CID 17201246) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
PubChem CID17201246
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate
SMILESCCC(C)NC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIInChI=1S/C16H22N2O4/c1-4-11(2)17-16(21)12-5-7-13(8-6-12)18-14(19)9-10-15(20)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyOGCWBJRMJKOQNY-UHFFFAOYSA-N
XLogP2.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-butan-2-yl-4-(5-methoxypentanoylamino)benzamide
CID 126801750
5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
CID 17201277
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
methyl 4-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17201378
N-butan-2-yl-4-(3-phenylpropanoylamino)benzamide
CID 17201204
N-[(2S)-butan-2-yl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 42427383
4-(butanoylamino)-N-[(2R)-pentan-2-yl]benzamide
CID 7318150
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
N-[(2R)-butan-2-yl]-4-(2,2-dimethylpropanoylamino)benzamide
CID 42427493

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate (CID 17201246) is methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate is CCC(C)NC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate?
The InChIKey is OGCWBJRMJKOQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-4-11(2)17-16(21)12-5-7-13(8-6-12)18-14(19)9-10-15(20)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate?
methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(butan-2-ylcarbamoyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 17201246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).