3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea

C15H23ClN2O2 — CID 71846065

IUPAC3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
SMILESCc1cc(Cl)ccc1NC(=O)N(CC(C)(C)O)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-10(2)18(9-15(4,5)20)14(19)17-13-7-6-12(16)8-11(13)3/h6-8,10,20H,9H2,1-5H3,(H,17,19)
InChIKeyQHCIVIKLVAKSBK-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea

3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea (PubChem CID 71846065) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
PubChem CID71846065
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
SMILESCc1cc(Cl)ccc1NC(=O)N(CC(C)(C)O)C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-10(2)18(9-15(4,5)20)14(19)17-13-7-6-12(16)8-11(13)3/h6-8,10,20H,9H2,1-5H3,(H,17,19)
InChIKeyQHCIVIKLVAKSBK-UHFFFAOYSA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea (CID 71846065) is 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea is Cc1cc(Cl)ccc1NC(=O)N(CC(C)(C)O)C(C)C.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The InChIKey is QHCIVIKLVAKSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-10(2)18(9-15(4,5)20)14(19)17-13-7-6-12(16)8-11(13)3/h6-8,10,20H,9H2,1-5H3,(H,17,19).
What are the key properties of 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea has a molecular weight of 298.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea is sourced from PubChem (CID 71846065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).