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

C24H34Cl2N4O — CID 23567488

IUPAC1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
SMILESCc1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C
InChIInChI=1S/C24H34Cl2N4O/c1-17-6-7-19(12-18(17)2)20(8-10-27-9-5-11-30(3)4)16-28-24(31)29-23-14-21(25)13-22(26)15-23/h6-7,12-15,20,27H,5,8-11,16H2,1-4H3,(H2,28,29,31)
InChIKeyXDUPLPUVEFLLIA-UHFFFAOYSA-N
MW465.47 g/mol
LogP5.45
Rot. Bonds11

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

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea (PubChem CID 23567488) has the molecular formula C24H34Cl2N4O and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
PubChem CID23567488
Molecular FormulaC24H34Cl2N4O
Molecular Weight465.47 g/mol
Exact Mass464.21
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
SMILESCc1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C
InChIInChI=1S/C24H34Cl2N4O/c1-17-6-7-19(12-18(17)2)20(8-10-27-9-5-11-30(3)4)16-28-24(31)29-23-14-21(25)13-22(26)15-23/h6-7,12-15,20,27H,5,8-11,16H2,1-4H3,(H2,28,29,31)
InChIKeyXDUPLPUVEFLLIA-UHFFFAOYSA-N
XLogP5.45
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.45
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-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea (CID 23567488) is 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea is Cc1ccc(C(CCNCCCN(C)C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea?
The InChIKey is XDUPLPUVEFLLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N4O/c1-17-6-7-19(12-18(17)2)20(8-10-27-9-5-11-30(3)4)16-28-24(31)29-23-14-21(25)13-22(26)15-23/h6-7,12-15,20,27H,5,8-11,16H2,1-4H3,(H2,28,29,31).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea has a molecular weight of 465.47 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea is sourced from PubChem (CID 23567488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).