[3-(methoxycarbonylamino)phenyl] N-butylcarbamate

C13H18N2O4 — CID 26183

IUPAC[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(NC(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-3-4-8-14-12(16)19-11-7-5-6-10(9-11)15-13(17)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyJGNLKFYGXRGIMJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.75
Rot. Bonds5

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

[3-(methoxycarbonylamino)phenyl] N-butylcarbamate (PubChem CID 26183) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [3-(methoxycarbonylamino)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
PubChem CID26183
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(NC(=O)OC)c1
InChIInChI=1S/C13H18N2O4/c1-3-4-8-14-12(16)19-11-7-5-6-10(9-11)15-13(17)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyJGNLKFYGXRGIMJ-UHFFFAOYSA-N
XLogP2.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
CID 21422770
[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
CID 54205965
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
N-[2-(3-methoxyanilino)-2-oxoethyl]pentanamide
CID 112998618
N-butyl-3-(3-methoxyanilino)propanamide
CID 109012292
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622

Frequently Asked Questions

What is the IUPAC name of [3-(methoxycarbonylamino)phenyl] N-butylcarbamate?
The IUPAC name of [3-(methoxycarbonylamino)phenyl] N-butylcarbamate (CID 26183) is [3-(methoxycarbonylamino)phenyl] N-butylcarbamate.
What is the SMILES notation for [3-(methoxycarbonylamino)phenyl] N-butylcarbamate?
The canonical SMILES for [3-(methoxycarbonylamino)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(NC(=O)OC)c1.
What is the InChIKey of [3-(methoxycarbonylamino)phenyl] N-butylcarbamate?
The InChIKey is JGNLKFYGXRGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-8-14-12(16)19-11-7-5-6-10(9-11)15-13(17)18-2/h5-7,9H,3-4,8H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of [3-(methoxycarbonylamino)phenyl] N-butylcarbamate?
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate has a molecular weight of 266.30 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxycarbonylamino)phenyl] N-butylcarbamate is sourced from PubChem (CID 26183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).