1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea

C20H42N2O2 — CID 88673985

IUPAC1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)NC
InChIInChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2/h23H,3-19H2,1-2H3,(H,21,24)
InChIKeyWMGFQVVHNVJTCF-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.10
Rot. Bonds17

About 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea

1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea (PubChem CID 88673985) has the molecular formula C20H42N2O2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea.

Molecular Properties

Compound Name1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
PubChem CID88673985
Molecular FormulaC20H42N2O2
Molecular Weight342.57 g/mol
Exact Mass342.32
IUPAC Name1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea
SMILESCCCCCCCCCCCCCCCCN(CCO)C(=O)NC
InChIInChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2/h23H,3-19H2,1-2H3,(H,21,24)
InChIKeyWMGFQVVHNVJTCF-UHFFFAOYSA-N
XLogP5.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-pentyl-1-propylurea
CID 134269758
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
3-[hexyl(2-hydroxyethyl)amino]-3-oxopropanoic acid
CID 62230259
2-hydroxyethyl N-hexyl-N-(2-hydroxyethyl)carbamate
CID 57213221
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1,1,3-tri(undecyl)urea
CID 168918847
1-butyl-1-(2-hydroxyethyl)-3-propan-2-ylurea
CID 60781183
N-(2-hydroxyethyl)-2,2-dimethyl-N-pentylpropanamide
CID 59440869
methane;1,1,3-trioctylurea
CID 163789497
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
N,N,N',N'-tetrahexyloxamide
CID 6424911
3-(3,5-difluorophenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120524

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea?
The IUPAC name of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea (CID 88673985) is 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea.
What is the SMILES notation for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea?
The canonical SMILES for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea is CCCCCCCCCCCCCCCCN(CCO)C(=O)NC.
What is the InChIKey of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea?
The InChIKey is WMGFQVVHNVJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(18-19-23)20(24)21-2/h23H,3-19H2,1-2H3,(H,21,24).
What are the key properties of 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea?
1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea has a molecular weight of 342.57 g/mol, XLogP of 5.10, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-1-(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 88673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).