[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate

C15H20N2O4 — CID 21422770

IUPAC[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C15H20N2O4/c1-3-4-8-16-15(20)21-13-7-5-6-12(10-13)17-14(19)9-11(2)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyICPXBJMZNKTRKC-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.49
Rot. Bonds7

About [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate

[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate (PubChem CID 21422770) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
PubChem CID21422770
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C15H20N2O4/c1-3-4-8-16-15(20)21-13-7-5-6-12(10-13)17-14(19)9-11(2)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyICPXBJMZNKTRKC-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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

[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
N-butyl-3-[[2-(3-propan-2-yloxyanilino)acetyl]amino]benzamide
CID 54830283
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
[3-(3-oxobutanoylamino)phenyl] hydrogen sulfite
CID 57119666
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-oxobutanamide
CID 61251264
N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 112998618
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate?
The IUPAC name of [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate (CID 21422770) is [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate.
What is the SMILES notation for [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate?
The canonical SMILES for [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(NC(=O)CC(C)=O)c1.
What is the InChIKey of [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate?
The InChIKey is ICPXBJMZNKTRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-4-8-16-15(20)21-13-7-5-6-12(10-13)17-14(19)9-11(2)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,16,20)(H,17,19).
What are the key properties of [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate?
[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate has a molecular weight of 292.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxobutanoylamino)phenyl] N-butylcarbamate is sourced from PubChem (CID 21422770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).