(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate

C22H35NO3 — CID 164677097

IUPAC(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C22H35NO3/c1-4-6-8-13-17-23(18-14-9-7-5-2)22(25)26-19(3)21(24)20-15-11-10-12-16-20/h10-12,15-16,19H,4-9,13-14,17-18H2,1-3H3
InChIKeyRYDSKMGPHQXQBT-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.86
Rot. Bonds13

About (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate

(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate (PubChem CID 164677097) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
PubChem CID164677097
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C22H35NO3/c1-4-6-8-13-17-23(18-14-9-7-5-2)22(25)26-19(3)21(24)20-15-11-10-12-16-20/h10-12,15-16,19H,4-9,13-14,17-18H2,1-3H3
InChIKeyRYDSKMGPHQXQBT-UHFFFAOYSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate (CID 164677097) is (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate?
The InChIKey is RYDSKMGPHQXQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-4-6-8-13-17-23(18-14-9-7-5-2)22(25)26-19(3)21(24)20-15-11-10-12-16-20/h10-12,15-16,19H,4-9,13-14,17-18H2,1-3H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate?
(1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate has a molecular weight of 361.53 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) N,N-dihexylcarbamate is sourced from PubChem (CID 164677097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).