1-butyl-3-dodecylurea

C17H36N2O — CID 14205198

IUPAC1-butyl-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C17H36N2O/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H2,18,19,20)
InChIKeyBUIQXSYFILIPAX-UHFFFAOYSA-N
MW284.49 g/mol
LogP5.01
Rot. Bonds14

About 1-butyl-3-dodecylurea

1-butyl-3-dodecylurea (PubChem CID 14205198) has the molecular formula C17H36N2O and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-butyl-3-dodecylurea.

Molecular Properties

Compound Name1-butyl-3-dodecylurea
PubChem CID14205198
Molecular FormulaC17H36N2O
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name1-butyl-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)NCCCC
InChIInChI=1S/C17H36N2O/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H2,18,19,20)
InChIKeyBUIQXSYFILIPAX-UHFFFAOYSA-N
XLogP5.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butyl-3-dodecylurea?
The IUPAC name of 1-butyl-3-dodecylurea (CID 14205198) is 1-butyl-3-dodecylurea.
What is the SMILES notation for 1-butyl-3-dodecylurea?
The canonical SMILES for 1-butyl-3-dodecylurea is CCCCCCCCCCCCNC(=O)NCCCC.
What is the InChIKey of 1-butyl-3-dodecylurea?
The InChIKey is BUIQXSYFILIPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O/c1-3-5-7-8-9-10-11-12-13-14-16-19-17(20)18-15-6-4-2/h3-16H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-dodecylurea?
1-butyl-3-dodecylurea has a molecular weight of 284.49 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-dodecylurea is sourced from PubChem (CID 14205198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).