2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate

C36H57NO4 — CID 57130237

IUPAC2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(OCc2ccccc2)c1
InChIInChI=1S/C36H57NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-39-34-26-33(37-36(38)41-29-31(2)3)27-35(28-34)40-30-32-23-20-19-21-24-32/h19-21,23-24,26-28,31H,4-18,22,25,29-30H2,1-3H3,(H,37,38)
InChIKeyFHDSBDGVANQEHF-UHFFFAOYSA-N
MW567.86 g/mol
LogP11.11
Rot. Bonds24

About 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate

2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate (PubChem CID 57130237) has the molecular formula C36H57NO4 and a molecular weight of 567.86 g/mol. Its IUPAC name is 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate
PubChem CID57130237
Molecular FormulaC36H57NO4
Molecular Weight567.86 g/mol
Exact Mass567.43
IUPAC Name2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(OCc2ccccc2)c1
InChIInChI=1S/C36H57NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-39-34-26-33(37-36(38)41-29-31(2)3)27-35(28-34)40-30-32-23-20-19-21-24-32/h19-21,23-24,26-28,31H,4-18,22,25,29-30H2,1-3H3,(H,37,38)
InChIKeyFHDSBDGVANQEHF-UHFFFAOYSA-N
XLogP11.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-(3-methylsulfinyl-5-octadecoxyphenyl)carbamate
CID 57312797
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
CID 101207544
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
dodecyl N-phenylcarbamate
CID 521818
2-hexoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 17086084
N-(3-hexoxyphenyl)-2-(4-phenylmethoxyanilino)acetamide
CID 54822027
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate?
The IUPAC name of 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate (CID 57130237) is 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate?
The canonical SMILES for 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate is CCCCCCCCCCCCCCCCCCOc1cc(NC(=O)OCC(C)C)cc(OCc2ccccc2)c1.
What is the InChIKey of 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate?
The InChIKey is FHDSBDGVANQEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-39-34-26-33(37-36(38)41-29-31(2)3)27-35(28-34)40-30-32-23-20-19-21-24-32/h19-21,23-24,26-28,31H,4-18,22,25,29-30H2,1-3H3,(H,37,38).
What are the key properties of 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate?
2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate has a molecular weight of 567.86 g/mol, XLogP of 11.11, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(3-octadecoxy-5-phenylmethoxyphenyl)carbamate is sourced from PubChem (CID 57130237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).