1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate

C16H24N2O4 — CID 3245950

IUPAC1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C16H24N2O4/c1-4-5-9-17-15(19)21-13(3)11-18-16(20)22-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyDYAQPAHUGZKKKZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.00
Rot. Bonds7

About 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate

1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate (PubChem CID 3245950) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate.

Molecular Properties

Compound Name1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate
PubChem CID3245950
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1
InChIInChI=1S/C16H24N2O4/c1-4-5-9-17-15(19)21-13(3)11-18-16(20)22-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyDYAQPAHUGZKKKZ-UHFFFAOYSA-N
XLogP3.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.00
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 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate?
The IUPAC name of 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate (CID 3245950) is 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate.
What is the SMILES notation for 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate?
The canonical SMILES for 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate is CCCCNC(=O)OC(C)CNC(=O)Oc1cccc(C)c1.
What is the InChIKey of 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate?
The InChIKey is DYAQPAHUGZKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-5-9-17-15(19)21-13(3)11-18-16(20)22-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate?
1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate has a molecular weight of 308.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-butylcarbamate is sourced from PubChem (CID 3245950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).