1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea

C17H18ClFN2O2 — CID 111109492

IUPAC1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea
SMILESCc1ccc(C(NC(=O)NCCO)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O2/c1-11-2-4-12(5-3-11)16(21-17(23)20-8-9-22)14-7-6-13(19)10-15(14)18/h2-7,10,16,22H,8-9H2,1H3,(H2,20,21,23)
InChIKeyHSHWNXLAVSBTKE-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.17
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea

1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea (PubChem CID 111109492) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea
PubChem CID111109492
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea
SMILESCc1ccc(C(NC(=O)NCCO)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H18ClFN2O2/c1-11-2-4-12(5-3-11)16(21-17(23)20-8-9-22)14-7-6-13(19)10-15(14)18/h2-7,10,16,22H,8-9H2,1H3,(H2,20,21,23)
InChIKeyHSHWNXLAVSBTKE-UHFFFAOYSA-N
XLogP3.17
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]pentanamide;hydrochloride
CID 120562466
4-amino-N-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-methoxybutanamide
CID 120591938
N-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 119778756
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[(2-chloro-4-fluorophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496133
1-[2-(2,4-difluorophenyl)propyl]-3-(2-hydroxyethyl)urea
CID 111474156
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75522376
1-(2-chloro-4-methylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 106857516
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63419672
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
1-benzhydryl-3-[2-(4-methylphenyl)ethyl]urea
CID 108867607

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea (CID 111109492) is 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea is Cc1ccc(C(NC(=O)NCCO)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea?
The InChIKey is HSHWNXLAVSBTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-11-2-4-12(5-3-11)16(21-17(23)20-8-9-22)14-7-6-13(19)10-15(14)18/h2-7,10,16,22H,8-9H2,1H3,(H2,20,21,23).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea?
1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea has a molecular weight of 336.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)-(4-methylphenyl)methyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 111109492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).