tert-butyl N-octadecyl-N-phenylcarbamate

C29H51NO2 — CID 174455229

IUPACtert-butyl N-octadecyl-N-phenylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H51NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(27-24-21-20-22-25-27)28(31)32-29(2,3)4/h20-22,24-25H,5-19,23,26H2,1-4H3
InChIKeyIRDYUEBVYZYBAS-UHFFFAOYSA-N
MW445.73 g/mol
LogP9.69
Rot. Bonds18

About tert-butyl N-octadecyl-N-phenylcarbamate

tert-butyl N-octadecyl-N-phenylcarbamate (PubChem CID 174455229) has the molecular formula C29H51NO2 and a molecular weight of 445.73 g/mol. Its IUPAC name is tert-butyl N-octadecyl-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-octadecyl-N-phenylcarbamate
PubChem CID174455229
Molecular FormulaC29H51NO2
Molecular Weight445.73 g/mol
Exact Mass445.39
IUPAC Nametert-butyl N-octadecyl-N-phenylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H51NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(27-24-21-20-22-25-27)28(31)32-29(2,3)4/h20-22,24-25H,5-19,23,26H2,1-4H3
InChIKeyIRDYUEBVYZYBAS-UHFFFAOYSA-N
XLogP9.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
octyl(phenyl)carbamic acid
CID 54301990
tert-butyl N-butyl-N-(3-hydroxyphenyl)carbamate
CID 125116625
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-N-phenylcarbamate
CID 67539980
N-hexyl-N-phenylacetamide
CID 13217997
tert-butyl N-hexadecyl-N-[4-(1H-imidazol-2-ylmethyl)phenyl]carbamate
CID 70576118
tert-butyl 2-[3-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propyl]-10-[(2-methylpropan-2-yl)oxycarbonyl-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethylamino]amino]decanoate
CID 22366177
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-octadecyl-N-phenylcarbamate?
The IUPAC name of tert-butyl N-octadecyl-N-phenylcarbamate (CID 174455229) is tert-butyl N-octadecyl-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-octadecyl-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-octadecyl-N-phenylcarbamate is CCCCCCCCCCCCCCCCCCN(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-octadecyl-N-phenylcarbamate?
The InChIKey is IRDYUEBVYZYBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(27-24-21-20-22-25-27)28(31)32-29(2,3)4/h20-22,24-25H,5-19,23,26H2,1-4H3.
What are the key properties of tert-butyl N-octadecyl-N-phenylcarbamate?
tert-butyl N-octadecyl-N-phenylcarbamate has a molecular weight of 445.73 g/mol, XLogP of 9.69, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-octadecyl-N-phenylcarbamate is sourced from PubChem (CID 174455229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).