1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea

C12H17ClN2O2 — CID 47127829

IUPAC1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-15(12(16)14-6-7-17-2)9-10-4-3-5-11(13)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,14,16)
InChIKeyAHMPNDKBRFRDDB-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.13
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea

1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea (PubChem CID 47127829) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
PubChem CID47127829
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-15(12(16)14-6-7-17-2)9-10-4-3-5-11(13)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,14,16)
InChIKeyAHMPNDKBRFRDDB-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
CID 86999313
2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111305259
N-[(3-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 46446299
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205
2-[2-(3-chlorophenyl)ethyl-methylsulfonylamino]-N-(2-methoxyethyl)acetamide
CID 113153556
methyl 3-[(3-chlorophenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 78984035
1-[(3-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-methylurea
CID 38326031
1-[(3-chlorophenyl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
CID 60605444
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 17485093

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea (CID 47127829) is 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea is COCCNC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea?
The InChIKey is AHMPNDKBRFRDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-15(12(16)14-6-7-17-2)9-10-4-3-5-11(13)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,14,16).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea?
1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea has a molecular weight of 256.73 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 47127829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).