1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea

C12H17ClN2O2 — CID 115169236

IUPAC1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
SMILESCCOc1ccc(CN(C)C(=O)NC)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-4-17-11-6-5-9(7-10(11)13)8-15(3)12(16)14-2/h5-7H,4,8H2,1-3H3,(H,14,16)
InChIKeyACGSRCOMBMUAJT-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.51
Rot. Bonds4

About 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea

1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea (PubChem CID 115169236) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
PubChem CID115169236
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
SMILESCCOc1ccc(CN(C)C(=O)NC)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-4-17-11-6-5-9(7-10(11)13)8-15(3)12(16)14-2/h5-7H,4,8H2,1-3H3,(H,14,16)
InChIKeyACGSRCOMBMUAJT-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
CID 115168646
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828
2-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]-2-oxoacetic acid
CID 115141390
N'-[(4-ethoxy-3-methylphenyl)methyl]-N'-methyloxamide
CID 115191970
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea?
The IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea (CID 115169236) is 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea is CCOc1ccc(CN(C)C(=O)NC)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea?
The InChIKey is ACGSRCOMBMUAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-17-11-6-5-9(7-10(11)13)8-15(3)12(16)14-2/h5-7H,4,8H2,1-3H3,(H,14,16).
What are the key properties of 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea?
1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea has a molecular weight of 256.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea is sourced from PubChem (CID 115169236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).