1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea

C21H26ClFN4O2 — CID 42704493

IUPAC1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
SMILESCCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN4O2/c1-2-3-13-24-20(28)25-14-4-15-27(19-11-7-17(23)8-12-19)21(29)26-18-9-5-16(22)6-10-18/h5-12H,2-4,13-15H2,1H3,(H,26,29)(H2,24,25,28)
InChIKeyHVPOXWWIQFHLSO-UHFFFAOYSA-N
MW420.92 g/mol
LogP5.01
Rot. Bonds9

About 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea

1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea (PubChem CID 42704493) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
PubChem CID42704493
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
SMILESCCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H26ClFN4O2/c1-2-3-13-24-20(28)25-14-4-15-27(19-11-7-17(23)8-12-19)21(29)26-18-9-5-16(22)6-10-18/h5-12H,2-4,13-15H2,1H3,(H,26,29)(H2,24,25,28)
InChIKeyHVPOXWWIQFHLSO-UHFFFAOYSA-N
XLogP5.01
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.92
LogP ≤ 55.01
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

1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
3-(4-chlorophenyl)-1-[2-[(4-ethoxyphenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)urea
CID 42705518
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)urea
CID 42705745
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
1-[3-[(4-chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea (CID 42704493) is 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea is CCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea?
The InChIKey is HVPOXWWIQFHLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-2-3-13-24-20(28)25-14-4-15-27(19-11-7-17(23)8-12-19)21(29)26-18-9-5-16(22)6-10-18/h5-12H,2-4,13-15H2,1H3,(H,26,29)(H2,24,25,28).
What are the key properties of 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea?
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea has a molecular weight of 420.92 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea is sourced from PubChem (CID 42704493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).