1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea

C15H19ClFN5O — CID 70333949

IUPAC1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea
SMILESCNCc1nccn1-c1ccc(NC(=O)NCCCCl)c(F)c1
InChIInChI=1S/C15H19ClFN5O/c1-18-10-14-19-7-8-22(14)11-3-4-13(12(17)9-11)21-15(23)20-6-2-5-16/h3-4,7-9,18H,2,5-6,10H2,1H3,(H2,20,21,23)
InChIKeyYHAXDWHGDOTHTB-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.48
Rot. Bonds7

About 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea

1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea (PubChem CID 70333949) has the molecular formula C15H19ClFN5O and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea
PubChem CID70333949
Molecular FormulaC15H19ClFN5O
Molecular Weight339.80 g/mol
Exact Mass339.13
IUPAC Name1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea
SMILESCNCc1nccn1-c1ccc(NC(=O)NCCCCl)c(F)c1
InChIInChI=1S/C15H19ClFN5O/c1-18-10-14-19-7-8-22(14)11-3-4-13(12(17)9-11)21-15(23)20-6-2-5-16/h3-4,7-9,18H,2,5-6,10H2,1H3,(H2,20,21,23)
InChIKeyYHAXDWHGDOTHTB-UHFFFAOYSA-N
XLogP2.48
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea?
The IUPAC name of 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea (CID 70333949) is 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea is CNCc1nccn1-c1ccc(NC(=O)NCCCCl)c(F)c1.
What is the InChIKey of 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea?
The InChIKey is YHAXDWHGDOTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O/c1-18-10-14-19-7-8-22(14)11-3-4-13(12(17)9-11)21-15(23)20-6-2-5-16/h3-4,7-9,18H,2,5-6,10H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea?
1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea has a molecular weight of 339.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-[2-fluoro-4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]urea is sourced from PubChem (CID 70333949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).