3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C23H26Cl2N4O — CID 118354119

IUPAC3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)c(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N4O/c1-15(27-23(30)29(3)18-9-11-28(2)12-10-18)19-7-8-20(22(25)21(19)24)17-6-4-5-16(13-17)14-26/h4-8,13,15,18H,9-12H2,1-3H3,(H,27,30)
InChIKeyKLBLDEMVZVTVNP-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.33
Rot. Bonds4

About 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 118354119) has the molecular formula C23H26Cl2N4O and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID118354119
Molecular FormulaC23H26Cl2N4O
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)c(Cl)c1Cl
InChIInChI=1S/C23H26Cl2N4O/c1-15(27-23(30)29(3)18-9-11-28(2)12-10-18)19-7-8-20(22(25)21(19)24)17-6-4-5-16(13-17)14-26/h4-8,13,15,18H,9-12H2,1-3H3,(H,27,30)
InChIKeyKLBLDEMVZVTVNP-UHFFFAOYSA-N
XLogP5.33
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 118354119) is 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is KLBLDEMVZVTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O/c1-15(27-23(30)29(3)18-9-11-28(2)12-10-18)19-7-8-20(22(25)21(19)24)17-6-4-5-16(13-17)14-26/h4-8,13,15,18H,9-12H2,1-3H3,(H,27,30).
What are the key properties of 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 445.39 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-(3-cyanophenyl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 118354119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).