1-butyl-3-(3,4-dichlorophenyl)urea

C11H14Cl2N2O — CID 4694080

IUPAC1-butyl-3-(3,4-dichlorophenyl)urea
SMILESCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O/c1-2-3-6-14-11(16)15-8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyWMFQAMIRKIKODI-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.91
Rot. Bonds4

About 1-butyl-3-(3,4-dichlorophenyl)urea

1-butyl-3-(3,4-dichlorophenyl)urea (PubChem CID 4694080) has the molecular formula C11H14Cl2N2O and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3,4-dichlorophenyl)urea
PubChem CID4694080
Molecular FormulaC11H14Cl2N2O
Molecular Weight261.15 g/mol
Exact Mass260.05
IUPAC Name1-butyl-3-(3,4-dichlorophenyl)urea
SMILESCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2O/c1-2-3-6-14-11(16)15-8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16)
InChIKeyWMFQAMIRKIKODI-UHFFFAOYSA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.91
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-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)urea (CID 4694080) is 1-butyl-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-butyl-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-butyl-3-(3,4-dichlorophenyl)urea is CCCCNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-butyl-3-(3,4-dichlorophenyl)urea?
The InChIKey is WMFQAMIRKIKODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O/c1-2-3-6-14-11(16)15-8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-(3,4-dichlorophenyl)urea?
1-butyl-3-(3,4-dichlorophenyl)urea has a molecular weight of 261.15 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 4694080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).