1-butyl-3-(4-chlorophenyl)-1-methylurea

C12H17ClN2O — CID 3539119

IUPAC1-butyl-3-(4-chlorophenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyXLMACJLYGSZGNG-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.60
Rot. Bonds4

About 1-butyl-3-(4-chlorophenyl)-1-methylurea

1-butyl-3-(4-chlorophenyl)-1-methylurea (PubChem CID 3539119) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-butyl-3-(4-chlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-(4-chlorophenyl)-1-methylurea
PubChem CID3539119
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name1-butyl-3-(4-chlorophenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyXLMACJLYGSZGNG-UHFFFAOYSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-chlorophenyl)-1-methylurea?
The IUPAC name of 1-butyl-3-(4-chlorophenyl)-1-methylurea (CID 3539119) is 1-butyl-3-(4-chlorophenyl)-1-methylurea.
What is the SMILES notation for 1-butyl-3-(4-chlorophenyl)-1-methylurea?
The canonical SMILES for 1-butyl-3-(4-chlorophenyl)-1-methylurea is CCCCN(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-butyl-3-(4-chlorophenyl)-1-methylurea?
The InChIKey is XLMACJLYGSZGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of 1-butyl-3-(4-chlorophenyl)-1-methylurea?
1-butyl-3-(4-chlorophenyl)-1-methylurea has a molecular weight of 240.73 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-chlorophenyl)-1-methylurea is sourced from PubChem (CID 3539119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).