3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea

C26H30Cl2N4O3 — CID 21298998

IUPAC3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
SMILESCCc1ccc(NC(=O)N(C)C)cc1Cl.CN(C)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2.C11H15ClN2O/c1-18(2)15(19)17-13-5-3-4-6-14(13)20-12-9-7-11(16)8-10-12;1-4-8-5-6-9(7-10(8)12)13-11(15)14(2)3/h3-10H,1-2H3,(H,17,19);5-7H,4H2,1-3H3,(H,13,15)
InChIKeyFKGQHSIRAKSUQR-UHFFFAOYSA-N
MW517.46 g/mol
LogP7.22
Rot. Bonds5

About 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea

3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea (PubChem CID 21298998) has the molecular formula C26H30Cl2N4O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
PubChem CID21298998
Molecular FormulaC26H30Cl2N4O3
Molecular Weight517.46 g/mol
Exact Mass516.17
IUPAC Name3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
SMILESCCc1ccc(NC(=O)N(C)C)cc1Cl.CN(C)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O2.C11H15ClN2O/c1-18(2)15(19)17-13-5-3-4-6-14(13)20-12-9-7-11(16)8-10-12;1-4-8-5-6-9(7-10(8)12)13-11(15)14(2)3/h3-10H,1-2H3,(H,17,19);5-7H,4H2,1-3H3,(H,13,15)
InChIKeyFKGQHSIRAKSUQR-UHFFFAOYSA-N
XLogP7.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-chlorophenoxy)phenyl]-1,1-dimethylurea
CID 19858561
N-[2-[4-(aminomethyl)-3-chlorophenoxy]phenyl]acetamide
CID 62946547
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
1-chloro-4-(2-ethylphenoxy)benzene
CID 59800197
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
2-(4-chlorophenoxy)-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 7925670
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 12598084
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)acetamide
CID 24583785
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-(2-chlorophenyl)-3-(4-ethyl-3-fluorophenyl)urea
CID 71013470

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea (CID 21298998) is 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea is CCc1ccc(NC(=O)N(C)C)cc1Cl.CN(C)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea?
The InChIKey is FKGQHSIRAKSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2.C11H15ClN2O/c1-18(2)15(19)17-13-5-3-4-6-14(13)20-12-9-7-11(16)8-10-12;1-4-8-5-6-9(7-10(8)12)13-11(15)14(2)3/h3-10H,1-2H3,(H,17,19);5-7H,4H2,1-3H3,(H,13,15).
What are the key properties of 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea?
3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea has a molecular weight of 517.46 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 21298998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).