3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea

C18H18Cl2F2N2O — CID 55910328

IUPAC3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
SMILESCC(NC(=O)N(C)C(C)c1ccccc1F)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2F2N2O/c1-10(13-8-17(22)15(20)9-14(13)19)23-18(25)24(3)11(2)12-6-4-5-7-16(12)21/h4-11H,1-3H3,(H,23,25)
InChIKeyZKGJJPJSGGAMBY-UHFFFAOYSA-N
MW387.26 g/mol
LogP5.74
Rot. Bonds4

About 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea

3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea (PubChem CID 55910328) has the molecular formula C18H18Cl2F2N2O and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
PubChem CID55910328
Molecular FormulaC18H18Cl2F2N2O
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC Name3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea
SMILESCC(NC(=O)N(C)C(C)c1ccccc1F)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2F2N2O/c1-10(13-8-17(22)15(20)9-14(13)19)23-18(25)24(3)11(2)12-6-4-5-7-16(12)21/h4-11H,1-3H3,(H,23,25)
InChIKeyZKGJJPJSGGAMBY-UHFFFAOYSA-N
XLogP5.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.26
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 62985653
1-butyl-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-methylurea
CID 112831917
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R)-1-(2-fluorophenyl)ethyl]-1-methylurea
CID 51934942
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 55472456
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-bis(furan-2-ylmethyl)urea
CID 112831926
3-[[benzyl(methyl)carbamoyl]amino]-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]propanamide
CID 56513804
1-[1-(2-chlorophenyl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856226
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-methylsulfonylbenzamide
CID 51150883
1-methyl-1-[(1R)-1-naphthalen-1-ylethyl]-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 101424575
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55472355
1-[1-(2-chlorophenyl)ethyl]-1,3-dimethylurea
CID 47306890

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea (CID 55910328) is 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea is CC(NC(=O)N(C)C(C)c1ccccc1F)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is ZKGJJPJSGGAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N2O/c1-10(13-8-17(22)15(20)9-14(13)19)23-18(25)24(3)11(2)12-6-4-5-7-16(12)21/h4-11H,1-3H3,(H,23,25).
What are the key properties of 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea?
3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 387.26 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-[1-(2-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 55910328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).