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

C28H33Cl3N4O — CID 23567252

IUPAC1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C28H33Cl3N4O/c1-35(2)14-6-12-32-13-11-22(19-33-28(36)34-25-17-23(29)16-24(30)18-25)20-7-5-8-21(15-20)26-9-3-4-10-27(26)31/h3-5,7-10,15-18,22,32H,6,11-14,19H2,1-2H3,(H2,33,34,36)
InChIKeyQEFKTRAMAVIKQA-UHFFFAOYSA-N
MW547.96 g/mol
LogP7.15
Rot. Bonds12

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

1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 23567252) has the molecular formula C28H33Cl3N4O and a molecular weight of 547.96 g/mol. Its IUPAC name is 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID23567252
Molecular FormulaC28H33Cl3N4O
Molecular Weight547.96 g/mol
Exact Mass546.17
IUPAC Name1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
SMILESCN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C28H33Cl3N4O/c1-35(2)14-6-12-32-13-11-22(19-33-28(36)34-25-17-23(29)16-24(30)18-25)20-7-5-8-21(15-20)26-9-3-4-10-27(26)31/h3-5,7-10,15-18,22,32H,6,11-14,19H2,1-2H3,(H2,33,34,36)
InChIKeyQEFKTRAMAVIKQA-UHFFFAOYSA-N
XLogP7.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 57.15
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-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
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-(3,5-dichlorophenyl)-3-[4-(ethylamino)-2-[4-[3-(methyliminomethyl)phenyl]phenyl]butyl]urea
CID 147294438
N-(3-chlorophenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 28583672
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144
6-N-(3,5-dichlorophenyl)-2-N-[2-(dimethylamino)ethyl]pyridine-2,6-dicarboxamide
CID 109096412
N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
CID 142061710
1-(3-chlorophenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 47455296
1-[4-(cyclopentylamino)-2-[4-(3,4-dichlorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567347
1-(3-chloro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453246
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea (CID 23567252) is 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea is CN(C)CCCNCCC(CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc(-c2ccccc2Cl)c1.
What is the InChIKey of 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is QEFKTRAMAVIKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl3N4O/c1-35(2)14-6-12-32-13-11-22(19-33-28(36)34-25-17-23(29)16-24(30)18-25)20-7-5-8-21(15-20)26-9-3-4-10-27(26)31/h3-5,7-10,15-18,22,32H,6,11-14,19H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea?
1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 547.96 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-chlorophenyl)phenyl]-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 23567252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).