1-amino-3-hexadecylurea

C17H37N3O — CID 21259919

IUPAC1-amino-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NN
InChIInChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18/h2-16,18H2,1H3,(H2,19,20,21)
InChIKeyHOWJURSGAHAOKW-UHFFFAOYSA-N
MW299.50 g/mol
LogP4.64
Rot. Bonds15

About 1-amino-3-hexadecylurea

1-amino-3-hexadecylurea (PubChem CID 21259919) has the molecular formula C17H37N3O and a molecular weight of 299.50 g/mol. Its IUPAC name is 1-amino-3-hexadecylurea.

Molecular Properties

Compound Name1-amino-3-hexadecylurea
PubChem CID21259919
Molecular FormulaC17H37N3O
Molecular Weight299.50 g/mol
Exact Mass299.29
IUPAC Name1-amino-3-hexadecylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)NN
InChIInChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18/h2-16,18H2,1H3,(H2,19,20,21)
InChIKeyHOWJURSGAHAOKW-UHFFFAOYSA-N
XLogP4.64
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hexadecylurea?
The IUPAC name of 1-amino-3-hexadecylurea (CID 21259919) is 1-amino-3-hexadecylurea.
What is the SMILES notation for 1-amino-3-hexadecylurea?
The canonical SMILES for 1-amino-3-hexadecylurea is CCCCCCCCCCCCCCCCNC(=O)NN.
What is the InChIKey of 1-amino-3-hexadecylurea?
The InChIKey is HOWJURSGAHAOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(21)20-18/h2-16,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-amino-3-hexadecylurea?
1-amino-3-hexadecylurea has a molecular weight of 299.50 g/mol, XLogP of 4.64, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hexadecylurea is sourced from PubChem (CID 21259919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).