1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea

C12H18N2O3 — CID 4524183

IUPAC1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
SMILESCOC(CNC(=O)Nc1cccc(C)c1)OC
InChIInChI=1S/C12H18N2O3/c1-9-5-4-6-10(7-9)14-12(15)13-8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H2,13,14,15)
InChIKeySGKQGKXXDCWXMC-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.74
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea

1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea (PubChem CID 4524183) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
PubChem CID4524183
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
SMILESCOC(CNC(=O)Nc1cccc(C)c1)OC
InChIInChI=1S/C12H18N2O3/c1-9-5-4-6-10(7-9)14-12(15)13-8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H2,13,14,15)
InChIKeySGKQGKXXDCWXMC-UHFFFAOYSA-N
XLogP1.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916197
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
1-(2-hydroxy-4-methylpentyl)-3-(3-methylphenyl)urea
CID 110909846
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
CID 64994342
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
1-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-(3-methylphenyl)urea
CID 90496950
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
1-(3-methylphenyl)-3-(2-methylprop-2-enyl)urea
CID 114619451

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea (CID 4524183) is 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea is COC(CNC(=O)Nc1cccc(C)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea?
The InChIKey is SGKQGKXXDCWXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-5-4-6-10(7-9)14-12(15)13-8-11(16-2)17-3/h4-7,11H,8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea?
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea has a molecular weight of 238.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 4524183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).