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

C26H26Cl2N4O — CID 10140707

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
SMILESCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26Cl2N4O/c1-2-30-11-10-22(17-31-26(33)32-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22,30H,2,10-11,17H2,1H3,(H2,31,32,33)
InChIKeyRGPYRTFABJHKSB-UHFFFAOYSA-N
MW481.43 g/mol
LogP6.44
Rot. Bonds9

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

1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10140707) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10140707
Molecular FormulaC26H26Cl2N4O
Molecular Weight481.43 g/mol
Exact Mass480.15
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea
SMILESCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H26Cl2N4O/c1-2-30-11-10-22(17-31-26(33)32-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22,30H,2,10-11,17H2,1H3,(H2,31,32,33)
InChIKeyRGPYRTFABJHKSB-UHFFFAOYSA-N
XLogP6.44
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10186594
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
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-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea (CID 10140707) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea is CCNCCC(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-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is RGPYRTFABJHKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O/c1-2-30-11-10-22(17-31-26(33)32-25-14-23(27)13-24(28)15-25)20-8-6-19(7-9-20)21-5-3-4-18(12-21)16-29/h3-9,12-15,22,30H,2,10-11,17H2,1H3,(H2,31,32,33).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 481.43 g/mol, XLogP of 6.44, 9 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-(ethylamino)butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10140707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).