3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea

C19H23ClN2O2 — CID 20566590

IUPAC3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea
SMILESCCC(Oc1ccc(NC(=O)N(C)C)cc1Cl)c1ccccc1C
InChIInChI=1S/C19H23ClN2O2/c1-5-17(15-9-7-6-8-13(15)2)24-18-11-10-14(12-16(18)20)21-19(23)22(3)4/h6-12,17H,5H2,1-4H3,(H,21,23)
InChIKeyFXZINLUSDUSTGB-UHFFFAOYSA-N
MW346.86 g/mol
LogP5.27
Rot. Bonds5

About 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea

3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea (PubChem CID 20566590) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea
PubChem CID20566590
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea
SMILESCCC(Oc1ccc(NC(=O)N(C)C)cc1Cl)c1ccccc1C
InChIInChI=1S/C19H23ClN2O2/c1-5-17(15-9-7-6-8-13(15)2)24-18-11-10-14(12-16(18)20)21-19(23)22(3)4/h6-12,17H,5H2,1-4H3,(H,21,23)
InChIKeyFXZINLUSDUSTGB-UHFFFAOYSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
3-[4-(3-bromo-3-phenylpropoxy)-3-chlorophenyl]-1,1-dimethylurea
CID 54097189
3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methyl-1-[(2S)-1-[(R)-methylsulfinyl]propan-2-yl]urea
CID 99699658
1-chloro-2-[1-(2-methylphenoxy)propyl]benzene
CID 174455453
ethyl N-(3-chloro-4-propan-2-yloxyphenyl)carbamate
CID 60747816
3-[3-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enoxy]phenyl]-1,1-dimethylurea
CID 12760590
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
3-(3-chloro-4-methoxyphenyl)-1-ethyl-1-phenylurea
CID 108991522
3-(3-chloro-4-ethylphenyl)-1,1-dimethylurea;3-[2-(4-chlorophenoxy)phenyl]-1,1-dimethylurea
CID 21298998
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea (CID 20566590) is 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea is CCC(Oc1ccc(NC(=O)N(C)C)cc1Cl)c1ccccc1C.
What is the InChIKey of 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea?
The InChIKey is FXZINLUSDUSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-5-17(15-9-7-6-8-13(15)2)24-18-11-10-14(12-16(18)20)21-19(23)22(3)4/h6-12,17H,5H2,1-4H3,(H,21,23).
What are the key properties of 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea?
3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea has a molecular weight of 346.86 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[1-(2-methylphenyl)propoxy]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 20566590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).