3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea

C13H19ClN2O — CID 4171803

IUPAC3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C13H19ClN2O/c1-9(2)16(10(3)4)13(17)15-12-8-6-5-7-11(12)14/h5-10H,1-4H3,(H,15,17)
InChIKeyRIIDSSDXCJINLM-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.99
Rot. Bonds3

About 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea

3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea (PubChem CID 4171803) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea
PubChem CID4171803
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(=O)Nc1ccccc1Cl)C(C)C
InChIInChI=1S/C13H19ClN2O/c1-9(2)16(10(3)4)13(17)15-12-8-6-5-7-11(12)14/h5-10H,1-4H3,(H,15,17)
InChIKeyRIIDSSDXCJINLM-UHFFFAOYSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea (CID 4171803) is 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)Nc1ccccc1Cl)C(C)C.
What is the InChIKey of 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea?
The InChIKey is RIIDSSDXCJINLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9(2)16(10(3)4)13(17)15-12-8-6-5-7-11(12)14/h5-10H,1-4H3,(H,15,17).
What are the key properties of 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea?
3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea has a molecular weight of 254.76 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 4171803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).