1-amino-3-octadecylurea

C19H41N3O — CID 21259988

IUPAC1-amino-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NN
InChIInChI=1S/C19H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23)
InChIKeySTUAOJSHPBBWSE-UHFFFAOYSA-N
MW327.56 g/mol
LogP5.42
Rot. Bonds17

About 1-amino-3-octadecylurea

1-amino-3-octadecylurea (PubChem CID 21259988) has the molecular formula C19H41N3O and a molecular weight of 327.56 g/mol. Its IUPAC name is 1-amino-3-octadecylurea.

Molecular Properties

Compound Name1-amino-3-octadecylurea
PubChem CID21259988
Molecular FormulaC19H41N3O
Molecular Weight327.56 g/mol
Exact Mass327.32
IUPAC Name1-amino-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NN
InChIInChI=1S/C19H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23)
InChIKeySTUAOJSHPBBWSE-UHFFFAOYSA-N
XLogP5.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 55.42
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-octadecylurea?
The IUPAC name of 1-amino-3-octadecylurea (CID 21259988) is 1-amino-3-octadecylurea.
What is the SMILES notation for 1-amino-3-octadecylurea?
The canonical SMILES for 1-amino-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NN.
What is the InChIKey of 1-amino-3-octadecylurea?
The InChIKey is STUAOJSHPBBWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(23)22-20/h2-18,20H2,1H3,(H2,21,22,23).
What are the key properties of 1-amino-3-octadecylurea?
1-amino-3-octadecylurea has a molecular weight of 327.56 g/mol, XLogP of 5.42, 17 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-octadecylurea is sourced from PubChem (CID 21259988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).