1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea

C12H17ClN2O2 — CID 115168646

IUPAC1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
SMILESCCOc1ccc(CCN(C)C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-3-17-11-5-4-9(8-10(11)13)6-7-15(2)12(14)16/h4-5,8H,3,6-7H2,1-2H3,(H2,14,16)
InChIKeySHIBRKDYJGRLME-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea

1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea (PubChem CID 115168646) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
PubChem CID115168646
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea
SMILESCCOc1ccc(CCN(C)C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-3-17-11-5-4-9(8-10(11)13)6-7-15(2)12(14)16/h4-5,8H,3,6-7H2,1-2H3,(H2,14,16)
InChIKeySHIBRKDYJGRLME-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
2-(3-chloro-4-ethoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259026
2-(3-chloro-4-ethoxyphenyl)-N-methylacetohydrazide
CID 116844806
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
N'-[(3-chloro-4-ethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 98784191
1-[(3-chloro-4-ethoxyphenyl)methyl]-1,3-dimethylurea
CID 115169236
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194050
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
1-[2-(4-ethylphenyl)ethyl]-1-methylurea
CID 115168590
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-5-methoxy-N-methylbenzamide
CID 8001354
1-[2-(3,4-dimethylphenyl)ethyl]-1-methylurea
CID 115168593
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea (CID 115168646) is 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea is CCOc1ccc(CCN(C)C(N)=O)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea?
The InChIKey is SHIBRKDYJGRLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-3-17-11-5-4-9(8-10(11)13)6-7-15(2)12(14)16/h4-5,8H,3,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea?
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea has a molecular weight of 256.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-ethoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 115168646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).