tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate

C25H43NO4 — CID 10598289

IUPACtert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1COCCCCCCCCCCCCO
InChIInChI=1S/C25H43NO4/c1-25(2,3)30-24(28)26(4)23-18-14-13-17-22(23)21-29-20-16-12-10-8-6-5-7-9-11-15-19-27/h13-14,17-18,27H,5-12,15-16,19-21H2,1-4H3
InChIKeyNZXIVGFGBCQZSZ-UHFFFAOYSA-N
MW421.62 g/mol
LogP6.47
Rot. Bonds15

About tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate

tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate (PubChem CID 10598289) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
PubChem CID10598289
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Nametert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1COCCCCCCCCCCCCO
InChIInChI=1S/C25H43NO4/c1-25(2,3)30-24(28)26(4)23-18-14-13-17-22(23)21-29-20-16-12-10-8-6-5-7-9-11-15-19-27/h13-14,17-18,27H,5-12,15-16,19-21H2,1-4H3
InChIKeyNZXIVGFGBCQZSZ-UHFFFAOYSA-N
XLogP6.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.47
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

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tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate (CID 10598289) is tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccccc1COCCCCCCCCCCCCO.
What is the InChIKey of tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate?
The InChIKey is NZXIVGFGBCQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4/c1-25(2,3)30-24(28)26(4)23-18-14-13-17-22(23)21-29-20-16-12-10-8-6-5-7-9-11-15-19-27/h13-14,17-18,27H,5-12,15-16,19-21H2,1-4H3.
What are the key properties of tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate?
tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate has a molecular weight of 421.62 g/mol, XLogP of 6.47, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 10598289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).