3-(3-chloro-4-methylphenyl)-1,1-diethylurea

C12H17ClN2O — CID 3692062

IUPAC3-(3-chloro-4-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-4-15(5-2)12(16)14-10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyNTXSMLYMIGVDRF-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.52
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-1,1-diethylurea

3-(3-chloro-4-methylphenyl)-1,1-diethylurea (PubChem CID 3692062) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1,1-diethylurea
PubChem CID3692062
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-(3-chloro-4-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-4-15(5-2)12(16)14-10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyNTXSMLYMIGVDRF-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1,1-diethylurea (CID 3692062) is 3-(3-chloro-4-methylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1,1-diethylurea?
The InChIKey is NTXSMLYMIGVDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-4-15(5-2)12(16)14-10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1,1-diethylurea?
3-(3-chloro-4-methylphenyl)-1,1-diethylurea has a molecular weight of 240.73 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1,1-diethylurea is sourced from PubChem (CID 3692062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).