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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Related Compounds

1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(3,4-dimethylphenyl)butyl]urea
CID 23567488
1-(3,5-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-2-(4-thiophen-3-ylphenyl)butyl]urea
CID 23567498
1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567252
1-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
CID 147294438
1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
CID 23567484
N-[1-[3-(4-chlorophenyl)-4-[(3,5-dichlorophenyl)carbamoylamino]butyl]pyrrolidin-3-yl]acetamide
CID 23567582
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-(2-aminobutyl)-3-(3,5-dichlorophenyl)urea
CID 107654102
N-(3-chlorophenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 28583672
(3S)-3-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-4-pyrrol-1-ylbutanamide
CID 124880062
1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
CID 23567265
1-(3,5-dichlorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709984

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).