3-hexadecyl-1,1-bis(2-hydroxyethyl)urea

C21H44N2O3 — CID 3020502

IUPAC3-hexadecyl-1,1-bis(2-hydroxyethyl)urea
SMILESCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO
InChIInChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21(26)23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26)
InChIKeyIXWWIWYEZFJLLD-UHFFFAOYSA-N
MW372.59 g/mol
LogP4.46
Rot. Bonds19

About 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea

3-hexadecyl-1,1-bis(2-hydroxyethyl)urea (PubChem CID 3020502) has the molecular formula C21H44N2O3 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-hexadecyl-1,1-bis(2-hydroxyethyl)urea
PubChem CID3020502
Molecular FormulaC21H44N2O3
Molecular Weight372.59 g/mol
Exact Mass372.34
IUPAC Name3-hexadecyl-1,1-bis(2-hydroxyethyl)urea
SMILESCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO
InChIInChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21(26)23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26)
InChIKeyIXWWIWYEZFJLLD-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.59
LogP ≤ 54.46
H-Bond Donors ≤ 53
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 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea?
The IUPAC name of 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea (CID 3020502) is 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea.
What is the SMILES notation for 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea?
The canonical SMILES for 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea is CCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO.
What is the InChIKey of 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea?
The InChIKey is IXWWIWYEZFJLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21(26)23(17-19-24)18-20-25/h24-25H,2-20H2,1H3,(H,22,26).
What are the key properties of 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea?
3-hexadecyl-1,1-bis(2-hydroxyethyl)urea has a molecular weight of 372.59 g/mol, XLogP of 4.46, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1,1-bis(2-hydroxyethyl)urea is sourced from PubChem (CID 3020502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).