1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea

C22H29Cl3N4O — CID 23567294

IUPAC1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29Cl3N4O/c1-29(2)11-3-9-26-10-8-17(16-4-6-18(23)7-5-16)15-27-22(30)28-21-13-19(24)12-20(25)14-21/h4-7,12-14,17,26H,3,8-11,15H2,1-2H3,(H2,27,28,30)
InChIKeyCFHJIIUIIYKHQO-UHFFFAOYSA-N
MW471.86 g/mol
LogP5.48
Rot. Bonds11

About 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea

1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 23567294) has the molecular formula C22H29Cl3N4O and a molecular weight of 471.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID23567294
Molecular FormulaC22H29Cl3N4O
Molecular Weight471.86 g/mol
Exact Mass470.14
IUPAC Name1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29Cl3N4O/c1-29(2)11-3-9-26-10-8-17(16-4-6-18(23)7-5-16)15-27-22(30)28-21-13-19(24)12-20(25)14-21/h4-7,12-14,17,26H,3,8-11,15H2,1-2H3,(H2,27,28,30)
InChIKeyCFHJIIUIIYKHQO-UHFFFAOYSA-N
XLogP5.48
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea (CID 23567294) is 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea is CN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is CFHJIIUIIYKHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl3N4O/c1-29(2)11-3-9-26-10-8-17(16-4-6-18(23)7-5-16)15-27-22(30)28-21-13-19(24)12-20(25)14-21/h4-7,12-14,17,26H,3,8-11,15H2,1-2H3,(H2,27,28,30).
What are the key properties of 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 471.86 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 23567294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).