1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H29Cl2F3N4O — CID 23567272

IUPAC1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2F3N4O/c1-32(2)12-4-10-29-11-9-17(16-7-8-20(24)21(25)13-16)15-30-22(33)31-19-6-3-5-18(14-19)23(26,27)28/h3,5-8,13-14,17,29H,4,9-12,15H2,1-2H3,(H2,30,31,33)
InChIKeyJKQFUAHRUXXRPA-UHFFFAOYSA-N
MW505.41 g/mol
LogP5.85
Rot. Bonds11

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

1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23567272) has the molecular formula C23H29Cl2F3N4O and a molecular weight of 505.41 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23567272
Molecular FormulaC23H29Cl2F3N4O
Molecular Weight505.41 g/mol
Exact Mass504.17
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H29Cl2F3N4O/c1-32(2)12-4-10-29-11-9-17(16-7-8-20(24)21(25)13-16)15-30-22(33)31-19-6-3-5-18(14-19)23(26,27)28/h3,5-8,13-14,17,29H,4,9-12,15H2,1-2H3,(H2,30,31,33)
InChIKeyJKQFUAHRUXXRPA-UHFFFAOYSA-N
XLogP5.85
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 55.85
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-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23567272) is 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C)CCCNCCC(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JKQFUAHRUXXRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2F3N4O/c1-32(2)12-4-10-29-11-9-17(16-7-8-20(24)21(25)13-16)15-30-22(33)31-19-6-3-5-18(14-19)23(26,27)28/h3,5-8,13-14,17,29H,4,9-12,15H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 505.41 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23567272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).