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

C13H19ClN2O2 — CID 84599981

IUPAC3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea
SMILESCc1cc(CNC(=O)N(C)CC(C)O)ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9-6-11(4-5-12(9)14)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyUTTAGRDYRNTCSX-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.17
Rot. Bonds4

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

3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea (PubChem CID 84599981) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea
PubChem CID84599981
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea
SMILESCc1cc(CNC(=O)N(C)CC(C)O)ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9-6-11(4-5-12(9)14)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyUTTAGRDYRNTCSX-UHFFFAOYSA-N
XLogP2.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-methylphenyl)methyl]-3-methylurea
CID 131998616
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
2-(4-chloro-3-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53288784
2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(4-chloro-3-methylphenyl)methyl]-1-methylurea
CID 165119877
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
3-[(2S)-2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
CID 97333116
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea?
The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea (CID 84599981) is 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea.
What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea?
The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea is Cc1cc(CNC(=O)N(C)CC(C)O)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea?
The InChIKey is UTTAGRDYRNTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9-6-11(4-5-12(9)14)7-15-13(18)16(3)8-10(2)17/h4-6,10,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea?
3-[(4-chloro-3-methylphenyl)methyl]-1-(2-hydroxypropyl)-1-methylurea has a molecular weight of 270.76 g/mol, XLogP of 2.17, 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-hydroxypropyl)-1-methylurea is sourced from PubChem (CID 84599981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).