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

C12H17ClN2O2 — CID 75522045

IUPAC3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1cc(CNC(=O)N(C)CCO)ccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-9-7-10(3-4-11(9)13)8-14-12(17)15(2)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyYPGBYCYYXGNXOA-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.78
Rot. Bonds4

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

3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 75522045) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID75522045
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCc1cc(CNC(=O)N(C)CCO)ccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-9-7-10(3-4-11(9)13)8-14-12(17)15(2)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyYPGBYCYYXGNXOA-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]morpholine-4-carboxamide
CID 743788
1-(4-Chlorobenzyl)-3-methylurea
CID 253254
1-[[4-Chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxyurea
CID 90117840
N-(2-chlorobenzyl)-4-morpholinecarboxamide
CID 800997
N'-(4-chlorobenzyl)-N,N-dimethylurea
CID 2263226
1-(4-Chlorobenzyl)-3-((1-hydroxycyclopentyl)methyl)urea
CID 49670595
1-(4-Chlorobenzyl)-3-(2-hydroxy-3-methoxy-2-methylpropyl)urea
CID 56724283
1-(4-Chlorobenzyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 71787653
N-(p-chlorophenyl)methyl-4-[(S)-2-hydroxypropyl]-1-piperazinecarboxamide
CID 97039212
(3S*,4S*)-N-(4-chlorobenzyl)-3,4-dihydroxypiperidine-1-carboxamide
CID 56909428
1-[3-(2,4-Dichlorophenyl)propyl]-3-(2-hydroxyethyl)urea
CID 71865834
(3R*,4R*)-N-(4-chlorobenzyl)-3-hydroxy-3,4-dimethyl-1-pyrrolidinecarboxamide
CID 72842904

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea (CID 75522045) is 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea is Cc1cc(CNC(=O)N(C)CCO)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is YPGBYCYYXGNXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9-7-10(3-4-11(9)13)8-14-12(17)15(2)5-6-16/h3-4,7,16H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea?
3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 256.73 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 75522045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).