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

C21H25Cl2FN4O2 — CID 42704685

IUPAC1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
SMILESCCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25Cl2FN4O2/c1-2-3-11-25-20(29)26-12-4-13-28(17-8-5-15(24)6-9-17)21(30)27-16-7-10-18(22)19(23)14-16/h5-10,14H,2-4,11-13H2,1H3,(H,27,30)(H2,25,26,29)
InChIKeyYDOBJNBLOWJPCV-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.66
Rot. Bonds9

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

1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea (PubChem CID 42704685) has the molecular formula C21H25Cl2FN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
PubChem CID42704685
Molecular FormulaC21H25Cl2FN4O2
Molecular Weight455.36 g/mol
Exact Mass454.13
IUPAC Name1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
SMILESCCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIInChI=1S/C21H25Cl2FN4O2/c1-2-3-11-25-20(29)26-12-4-13-28(17-8-5-15(24)6-9-17)21(30)27-16-7-10-18(22)19(23)14-16/h5-10,14H,2-4,11-13H2,1H3,(H,27,30)(H2,25,26,29)
InChIKeyYDOBJNBLOWJPCV-UHFFFAOYSA-N
XLogP5.66
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.66
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-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
3-(3,4-dichlorophenyl)-1-[3-[(3-fluorophenyl)carbamoylamino]propyl]-1-phenylurea
CID 42705924
N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-4-fluoro-N-phenylbenzamide
CID 42705688
1-[3-[(4-chlorophenyl)sulfonylamino]propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42657265
3-(3,4-dichlorophenyl)-1-[3-[(4-fluorophenyl)sulfonylamino]propyl]-1-phenylurea
CID 42705928
3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-1-[2-[(4-fluorophenyl)sulfonylamino]ethyl]urea
CID 42705425
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
2-chloro-N-[3-[N-[(3-chlorophenyl)carbamoyl]-4-fluoroanilino]propyl]benzamide
CID 42702736
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42702752
2-chloro-N-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]-N-phenylbenzamide
CID 42706747
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea (CID 42704685) is 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea is CCCCNC(=O)NCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea?
The InChIKey is YDOBJNBLOWJPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2FN4O2/c1-2-3-11-25-20(29)26-12-4-13-28(17-8-5-15(24)6-9-17)21(30)27-16-7-10-18(22)19(23)14-16/h5-10,14H,2-4,11-13H2,1H3,(H,27,30)(H2,25,26,29).
What are the key properties of 1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea?
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea has a molecular weight of 455.36 g/mol, XLogP of 5.66, 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-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea is sourced from PubChem (CID 42704685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).