1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea

C17H24FN5O — CID 78896559

IUPAC1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCNC(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H24FN5O/c1-22-8-10-23(11-9-22)7-3-2-6-20-17(24)21-16-5-4-15(18)12-14(16)13-19/h4-5,12H,2-3,6-11H2,1H3,(H2,20,21,24)
InChIKeyQMIFZQMNDQZYSA-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.85
Rot. Bonds6

About 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea

1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 78896559) has the molecular formula C17H24FN5O and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
PubChem CID78896559
Molecular FormulaC17H24FN5O
Molecular Weight333.41 g/mol
Exact Mass333.20
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea
SMILESCN1CCN(CCCCNC(=O)Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C17H24FN5O/c1-22-8-10-23(11-9-22)7-3-2-6-20-17(24)21-16-5-4-15(18)12-14(16)13-19/h4-5,12H,2-3,6-11H2,1H3,(H2,20,21,24)
InChIKeyQMIFZQMNDQZYSA-UHFFFAOYSA-N
XLogP1.85
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-(2-cyano-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 78894519
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea (CID 78896559) is 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea is CN1CCN(CCCCNC(=O)Nc2ccc(F)cc2C#N)CC1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
The InChIKey is QMIFZQMNDQZYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5O/c1-22-8-10-23(11-9-22)7-3-2-6-20-17(24)21-16-5-4-15(18)12-14(16)13-19/h4-5,12H,2-3,6-11H2,1H3,(H2,20,21,24).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 333.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 78896559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).