3-benzyl-1-hydroxy-1-methylurea

C9H12N2O2 — CID 22900753

IUPAC3-benzyl-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCc1ccccc1
InChIInChI=1S/C9H12N2O2/c1-11(13)9(12)10-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,10,12)
InChIKeyBCWOUHCSWKVGJU-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.22
Rot. Bonds2

About 3-benzyl-1-hydroxy-1-methylurea

3-benzyl-1-hydroxy-1-methylurea (PubChem CID 22900753) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-benzyl-1-hydroxy-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-hydroxy-1-methylurea
PubChem CID22900753
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-benzyl-1-hydroxy-1-methylurea
SMILESCN(O)C(=O)NCc1ccccc1
InChIInChI=1S/C9H12N2O2/c1-11(13)9(12)10-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,10,12)
InChIKeyBCWOUHCSWKVGJU-UHFFFAOYSA-N
XLogP1.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
benzylcarbamic acid;N,N-dimethylformamide
CID 175901151
2-[benzylcarbamoyl(methylamino)amino]acetic acid
CID 68944588
benzene;benzylurea;hydrazine
CID 68793593
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
1-[[2-(aminomethyl)phenyl]methyl]-3-benzyl-1-methylurea
CID 107653273
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
N-(2-aminoethyl)-N-(benzylcarbamoyl)acetamide
CID 108871331
1-[2-(aminomethyl)cyclopentyl]-3-benzyl-1-methylurea
CID 107654169
N-(benzylamino)-N-methylhydroxylamine
CID 118091017

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-hydroxy-1-methylurea?
The IUPAC name of 3-benzyl-1-hydroxy-1-methylurea (CID 22900753) is 3-benzyl-1-hydroxy-1-methylurea.
What is the SMILES notation for 3-benzyl-1-hydroxy-1-methylurea?
The canonical SMILES for 3-benzyl-1-hydroxy-1-methylurea is CN(O)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-hydroxy-1-methylurea?
The InChIKey is BCWOUHCSWKVGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11(13)9(12)10-7-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,10,12).
What are the key properties of 3-benzyl-1-hydroxy-1-methylurea?
3-benzyl-1-hydroxy-1-methylurea has a molecular weight of 180.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-hydroxy-1-methylurea is sourced from PubChem (CID 22900753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).