1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea

C12H17ClN2O3 — CID 21140395

IUPAC1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(CCCl)C(N)=O)cc1OC
InChIInChI=1S/C12H17ClN2O3/c1-17-10-4-3-9(7-11(10)18-2)8-15(6-5-13)12(14)16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyBVBALRAONRBBCG-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.82
Rot. Bonds6

About 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea

1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 21140395) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID21140395
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(CCCl)C(N)=O)cc1OC
InChIInChI=1S/C12H17ClN2O3/c1-17-10-4-3-9(7-11(10)18-2)8-15(6-5-13)12(14)16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16)
InChIKeyBVBALRAONRBBCG-UHFFFAOYSA-N
XLogP1.82
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 124908731
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
2-(2-chloroethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylethanamine
CID 114242574
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
N-(2-chloroethyl)-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 107489039
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 18736111
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea (CID 21140395) is 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CN(CCCl)C(N)=O)cc1OC.
What is the InChIKey of 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is BVBALRAONRBBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-17-10-4-3-9(7-11(10)18-2)8-15(6-5-13)12(14)16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,16).
What are the key properties of 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea?
1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 272.73 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 21140395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).