3-butyl-1,1-diethylurea

C9H20N2O — CID 5041064

IUPAC3-butyl-1,1-diethylurea
SMILESCCCCNC(=O)N(CC)CC
InChIInChI=1S/C9H20N2O/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyJLVNXPRVQXNQBM-UHFFFAOYSA-N
MW172.27 g/mol
LogP1.84
Rot. Bonds5

About 3-butyl-1,1-diethylurea

3-butyl-1,1-diethylurea (PubChem CID 5041064) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-butyl-1,1-diethylurea.

Molecular Properties

Compound Name3-butyl-1,1-diethylurea
PubChem CID5041064
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-butyl-1,1-diethylurea
SMILESCCCCNC(=O)N(CC)CC
InChIInChI=1S/C9H20N2O/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyJLVNXPRVQXNQBM-UHFFFAOYSA-N
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-butyl-1,1-diethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-diethylurea?
The IUPAC name of 3-butyl-1,1-diethylurea (CID 5041064) is 3-butyl-1,1-diethylurea.
What is the SMILES notation for 3-butyl-1,1-diethylurea?
The canonical SMILES for 3-butyl-1,1-diethylurea is CCCCNC(=O)N(CC)CC.
What is the InChIKey of 3-butyl-1,1-diethylurea?
The InChIKey is JLVNXPRVQXNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12).
What are the key properties of 3-butyl-1,1-diethylurea?
3-butyl-1,1-diethylurea has a molecular weight of 172.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-diethylurea is sourced from PubChem (CID 5041064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).