1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea

C25H25Cl2F2N3O2 — CID 23567265

IUPAC1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(NCC(CCNCCc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H25Cl2F2N3O2/c26-21-7-3-17(13-22(21)27)18(10-12-30-11-9-16-1-5-20(33)6-2-16)15-31-25(34)32-19-4-8-23(28)24(29)14-19/h1-8,13-14,18,30,33H,9-12,15H2,(H2,31,32,34)
InChIKeyHWDCNYAPMGYMQN-UHFFFAOYSA-N
MW508.40 g/mol
LogP6.10
Rot. Bonds10

About 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea

1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea (PubChem CID 23567265) has the molecular formula C25H25Cl2F2N3O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
PubChem CID23567265
Molecular FormulaC25H25Cl2F2N3O2
Molecular Weight508.40 g/mol
Exact Mass507.13
IUPAC Name1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(NCC(CCNCCc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C25H25Cl2F2N3O2/c26-21-7-3-17(13-22(21)27)18(10-12-30-11-9-16-1-5-20(33)6-2-16)15-31-25(34)32-19-4-8-23(28)24(29)14-19/h1-8,13-14,18,30,33H,9-12,15H2,(H2,31,32,34)
InChIKeyHWDCNYAPMGYMQN-UHFFFAOYSA-N
XLogP6.10
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567385
1-(3-chloro-4-fluorophenyl)-3-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]urea
CID 23567516
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-[2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3,4-difluorophenyl)urea
CID 23567276
1-[4-(cyclopentylamino)-2-(3,4-dichlorophenyl)butyl]-3-(3,4-dichlorophenyl)urea
CID 23567335
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethylamino)butyl]urea
CID 23567427
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
2-[2-(4-chlorophenyl)ethylamino]-N-(3,4-dichlorophenyl)acetamide
CID 109002904
1-[2-(4-chlorophenyl)-4-[3-(dimethylamino)propylamino]butyl]-3-(3,5-dichlorophenyl)urea
CID 23567294
1-(4-chloro-3-fluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51116721
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-[4-(cyclobutylamino)-2-(3,4-dichlorophenyl)butyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23567529

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea (CID 23567265) is 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea is O=C(NCC(CCNCCc1ccc(O)cc1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is HWDCNYAPMGYMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F2N3O2/c26-21-7-3-17(13-22(21)27)18(10-12-30-11-9-16-1-5-20(33)6-2-16)15-31-25(34)32-19-4-8-23(28)24(29)14-19/h1-8,13-14,18,30,33H,9-12,15H2,(H2,31,32,34).
What are the key properties of 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea?
1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 508.40 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-4-[2-(4-hydroxyphenyl)ethylamino]butyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 23567265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).