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

C12H16Cl2N2O — CID 11145

IUPAC1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyCCGPUGMWYLICGL-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.26
Rot. Bonds4

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

1-butyl-3-(3,4-dichlorophenyl)-1-methylurea (PubChem CID 11145) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
PubChem CID11145
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name1-butyl-3-(3,4-dichlorophenyl)-1-methylurea
SMILESCCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyCCGPUGMWYLICGL-UHFFFAOYSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea (CID 11145) is 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea is CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea?
The InChIKey is CCGPUGMWYLICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea?
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea has a molecular weight of 275.18 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 11145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).