1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea

C19H22Cl2FN3O — CID 167941647

IUPAC1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
SMILESCC(NC(=O)NC(CN(C)C)c1ccc(Cl)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22Cl2FN3O/c1-12(14-6-9-16(21)17(22)10-14)23-19(26)24-18(11-25(2)3)13-4-7-15(20)8-5-13/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26)
InChIKeyZUOYRQAZCHWACQ-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.80
Rot. Bonds6

About 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea

1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea (PubChem CID 167941647) has the molecular formula C19H22Cl2FN3O and a molecular weight of 398.31 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
PubChem CID167941647
Molecular FormulaC19H22Cl2FN3O
Molecular Weight398.31 g/mol
Exact Mass397.11
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea
SMILESCC(NC(=O)NC(CN(C)C)c1ccc(Cl)cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22Cl2FN3O/c1-12(14-6-9-16(21)17(22)10-14)23-19(26)24-18(11-25(2)3)13-4-7-15(20)8-5-13/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26)
InChIKeyZUOYRQAZCHWACQ-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 78881674
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-N,N-dimethylacetamide
CID 83069532
1-[(2-chlorophenyl)methyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 42924591
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111453817
1-[(1R)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-pyrimidin-4-ylurea
CID 125141657
[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 138733242
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
CID 156528269
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea (CID 167941647) is 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea is CC(NC(=O)NC(CN(C)C)c1ccc(Cl)cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
The InChIKey is ZUOYRQAZCHWACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2FN3O/c1-12(14-6-9-16(21)17(22)10-14)23-19(26)24-18(11-25(2)3)13-4-7-15(20)8-5-13/h4-10,12,18H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea?
1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea has a molecular weight of 398.31 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)ethyl]-3-[1-(4-chlorophenyl)-2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 167941647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).