3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

C18H22N2O3 — CID 111122932

IUPAC3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(C(CO)N(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O3/c1-20(18(22)19-12-14-6-4-3-5-7-14)17(13-21)15-8-10-16(23-2)11-9-15/h3-11,17,21H,12-13H2,1-2H3,(H,19,22)
InChIKeyXGESPAMEYWLPNQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.57
Rot. Bonds6

About 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea

3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (PubChem CID 111122932) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
PubChem CID111122932
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(C(CO)N(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O3/c1-20(18(22)19-12-14-6-4-3-5-7-14)17(13-21)15-8-10-16(23-2)11-9-15/h3-11,17,21H,12-13H2,1-2H3,(H,19,22)
InChIKeyXGESPAMEYWLPNQ-UHFFFAOYSA-N
XLogP2.57
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methyl-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 84594741
3-butyl-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97027616
3-[(2,4-dimethylphenyl)methyl]-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 97250367
2-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylcarbamoyl]amino]-N-methoxyacetamide
CID 167860284
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
1-benzyl-3-[bis(4-methoxyphenyl)methyl]urea
CID 38273727
2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-N-phenylacetamide
CID 111122600
1-(4-methoxyphenyl)-N,N-dimethyl-2-phenylethanamine
CID 24838118
3-(3,5-difluorophenyl)-1-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea
CID 96542792
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea (CID 111122932) is 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is COc1ccc(C(CO)N(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
The InChIKey is XGESPAMEYWLPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20(18(22)19-12-14-6-4-3-5-7-14)17(13-21)15-8-10-16(23-2)11-9-15/h3-11,17,21H,12-13H2,1-2H3,(H,19,22).
What are the key properties of 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea?
3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea has a molecular weight of 314.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 111122932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).