2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate

C15H22N2O4 — CID 3115334

IUPAC2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-8-16-14(18)20-10-9-17-15(19)21-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyTYAXQNHHKBOFMG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.61
Rot. Bonds7

About 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate

2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate (PubChem CID 3115334) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate
PubChem CID3115334
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-8-16-14(18)20-10-9-17-15(19)21-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyTYAXQNHHKBOFMG-UHFFFAOYSA-N
XLogP2.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate?
The IUPAC name of 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate (CID 3115334) is 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate.
What is the SMILES notation for 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate?
The canonical SMILES for 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate is CCCCNC(=O)OCCNC(=O)Oc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate?
The InChIKey is TYAXQNHHKBOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-8-16-14(18)20-10-9-17-15(19)21-13-7-5-6-12(2)11-13/h5-7,11H,3-4,8-10H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate?
2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate has a molecular weight of 294.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)carbonylamino]ethyl N-butylcarbamate is sourced from PubChem (CID 3115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).