1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea

C18H22ClN3O2 — CID 112976924

IUPAC1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H22ClN3O2/c1-13-4-9-16(19)17(12-13)24-11-10-20-18(23)21-14-5-7-15(8-6-14)22(2)3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23)
InChIKeyWJGUVJOAVDSLHK-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea

1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 112976924) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID112976924
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCc1ccc(Cl)c(OCCNC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H22ClN3O2/c1-13-4-9-16(19)17(12-13)24-11-10-20-18(23)21-14-5-7-15(8-6-14)22(2)3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23)
InChIKeyWJGUVJOAVDSLHK-UHFFFAOYSA-N
XLogP3.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
ethyl 4-[2-(2-chloro-5-methylphenoxy)ethylcarbamoylamino]benzoate
CID 112976938
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
1-[4-(dimethylamino)phenyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108894850
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-cyclopentylurea
CID 112976796
1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
1-(3-chloro-4-fluorophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975360

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea (CID 112976924) is 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea is Cc1ccc(Cl)c(OCCNC(=O)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is WJGUVJOAVDSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-4-9-16(19)17(12-13)24-11-10-20-18(23)21-14-5-7-15(8-6-14)22(2)3/h4-9,12H,10-11H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea?
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 347.85 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 112976924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).