3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea

C23H21Cl2FN4O2 — CID 42705924

IUPAC3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
SMILESO=C(NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C23H21Cl2FN4O2/c24-20-11-10-18(15-21(20)25)29-23(32)30(19-8-2-1-3-9-19)13-5-12-27-22(31)28-17-7-4-6-16(26)14-17/h1-4,6-11,14-15H,5,12-13H2,(H,29,32)(H2,27,28,31)
InChIKeyFQJAEKHFVJCWQW-UHFFFAOYSA-N
MW475.35 g/mol
LogP6.38
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea

3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea (PubChem CID 42705924) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
PubChem CID42705924
Molecular FormulaC23H21Cl2FN4O2
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC Name3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
SMILESO=C(NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1)Nc1cccc(F)c1
InChIInChI=1S/C23H21Cl2FN4O2/c24-20-11-10-18(15-21(20)25)29-23(32)30(19-8-2-1-3-9-19)13-5-12-27-22(31)28-17-7-4-6-16(26)14-17/h1-4,6-11,14-15H,5,12-13H2,(H,29,32)(H2,27,28,31)
InChIKeyFQJAEKHFVJCWQW-UHFFFAOYSA-N
XLogP6.38
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
CID 42705688
2-chloro-N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42706747
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
CID 42705928
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea (CID 42705924) is 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea is O=C(NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1)Nc1cccc(F)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea?
The InChIKey is FQJAEKHFVJCWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2/c24-20-11-10-18(15-21(20)25)29-23(32)30(19-8-2-1-3-9-19)13-5-12-27-22(31)28-17-7-4-6-16(26)14-17/h1-4,6-11,14-15H,5,12-13H2,(H,29,32)(H2,27,28,31).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea?
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea has a molecular weight of 475.35 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea is sourced from PubChem (CID 42705924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).