1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea

C25H24Cl2N4O — CID 10115919

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
SMILESCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H24Cl2N4O/c1-29-10-9-21(16-30-25(32)31-24-13-22(26)12-23(27)14-24)19-7-5-18(6-8-19)20-4-2-3-17(11-20)15-28/h2-8,11-14,21,29H,9-10,16H2,1H3,(H2,30,31,32)
InChIKeyWGFKTLMJAINLGM-UHFFFAOYSA-N
MW467.40 g/mol
LogP6.05
Rot. Bonds8

About 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea

1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10115919) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10115919
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
SMILESCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C25H24Cl2N4O/c1-29-10-9-21(16-30-25(32)31-24-13-22(26)12-23(27)14-24)19-7-5-18(6-8-19)20-4-2-3-17(11-20)15-28/h2-8,11-14,21,29H,9-10,16H2,1H3,(H2,30,31,32)
InChIKeyWGFKTLMJAINLGM-UHFFFAOYSA-N
XLogP6.05
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3''-Cyano-biphenyl-4-yl)-1-cyclopropylmethyl-piperidin-4-ylmethyl]-3-(3,5-dichloro-phenyl)-urea
CID 9915039
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118862
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-propan-2-ylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10118863
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-cyclopentylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10209344
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10230490
1-(4-Chloro-phenyl)-3-(3,3-diphenyl-allyl)-urea
CID 44265973
N-(4-chlorophenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430352
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
CID 10113523
1-[[4-[4-(3-Cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 10117415

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea (CID 10115919) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea is CNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is WGFKTLMJAINLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O/c1-29-10-9-21(16-30-25(32)31-24-13-22(26)12-23(27)14-24)19-7-5-18(6-8-19)20-4-2-3-17(11-20)15-28/h2-8,11-14,21,29H,9-10,16H2,1H3,(H2,30,31,32).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 467.40 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).