1-hexadecyl-3-pyrrol-1-ylurea

C21H39N3O — CID 139748403

IUPAC1-hexadecyl-3-pyrrol-1-ylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)Nn1cccc1
InChIInChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-24-19-16-17-20-24/h16-17,19-20H,2-15,18H2,1H3,(H2,22,23,25)
InChIKeyWJXYAXFBUCLVOH-UHFFFAOYSA-N
MW349.56 g/mol
LogP6.22
Rot. Bonds16

About 1-hexadecyl-3-pyrrol-1-ylurea

1-hexadecyl-3-pyrrol-1-ylurea (PubChem CID 139748403) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 1-hexadecyl-3-pyrrol-1-ylurea.

Molecular Properties

Compound Name1-hexadecyl-3-pyrrol-1-ylurea
PubChem CID139748403
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name1-hexadecyl-3-pyrrol-1-ylurea
SMILESCCCCCCCCCCCCCCCCNC(=O)Nn1cccc1
InChIInChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-24-19-16-17-20-24/h16-17,19-20H,2-15,18H2,1H3,(H2,22,23,25)
InChIKeyWJXYAXFBUCLVOH-UHFFFAOYSA-N
XLogP6.22
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.22
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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Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-pyrrol-1-ylurea?
The IUPAC name of 1-hexadecyl-3-pyrrol-1-ylurea (CID 139748403) is 1-hexadecyl-3-pyrrol-1-ylurea.
What is the SMILES notation for 1-hexadecyl-3-pyrrol-1-ylurea?
The canonical SMILES for 1-hexadecyl-3-pyrrol-1-ylurea is CCCCCCCCCCCCCCCCNC(=O)Nn1cccc1.
What is the InChIKey of 1-hexadecyl-3-pyrrol-1-ylurea?
The InChIKey is WJXYAXFBUCLVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21(25)23-24-19-16-17-20-24/h16-17,19-20H,2-15,18H2,1H3,(H2,22,23,25).
What are the key properties of 1-hexadecyl-3-pyrrol-1-ylurea?
1-hexadecyl-3-pyrrol-1-ylurea has a molecular weight of 349.56 g/mol, XLogP of 6.22, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-pyrrol-1-ylurea is sourced from PubChem (CID 139748403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).