methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate

C15H20N2O4 — CID 28638069

IUPACmethyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
SMILESCCCCNC(=O)c1ccccc1NC(=O)CC(=O)OC
InChIInChI=1S/C15H20N2O4/c1-3-4-9-16-15(20)11-7-5-6-8-12(11)17-13(18)10-14(19)21-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyAUQRRBPORZYDHU-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.72
Rot. Bonds7

About methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate

methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate (PubChem CID 28638069) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
PubChem CID28638069
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
SMILESCCCCNC(=O)c1ccccc1NC(=O)CC(=O)OC
InChIInChI=1S/C15H20N2O4/c1-3-4-9-16-15(20)11-7-5-6-8-12(11)17-13(18)10-14(19)21-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyAUQRRBPORZYDHU-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
4-[2-(butylcarbamoyl)anilino]-4-oxobutanoic acid
CID 17149330
N-butyl-2-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
CID 17149354
methyl 3-oxo-3-[2-(propan-2-ylcarbamoyl)anilino]propanoate
CID 28638001
N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555
N-butyl-2-[3-[(3-methoxybenzoyl)amino]propanoylamino]benzamide
CID 17226272
N-butyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzamide
CID 28578361
N-[2-(butylcarbamoyl)phenyl]-2,3-dihydroxybenzamide
CID 139926551
N,N'-bis[2-(3-methoxypropylcarbamoyl)phenyl]hexanediamide
CID 17148582
N-butyl-2-(phenylcarbamoylamino)benzamide
CID 19629104
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
methyl 3-(2-carbamoylanilino)-3-oxopropanoate
CID 25049818

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate (CID 28638069) is methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate is CCCCNC(=O)c1ccccc1NC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate?
The InChIKey is AUQRRBPORZYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-4-9-16-15(20)11-7-5-6-8-12(11)17-13(18)10-14(19)21-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate?
methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate has a molecular weight of 292.34 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 28638069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).