(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C20H22FN3O — CID 30857317

IUPAC(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c1-23-12-14-24(15-13-23)18-9-7-17(8-10-18)22-20(25)11-6-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3,(H,22,25)/b11-6+
InChIKeyXPBFRFBDQHYKAT-IZZDOVSWSA-N
MW339.41 g/mol
LogP3.23
Rot. Bonds4

About (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 30857317) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID30857317
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3F)cc2)CC1
InChIInChI=1S/C20H22FN3O/c1-23-12-14-24(15-13-23)18-9-7-17(8-10-18)22-20(25)11-6-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3,(H,22,25)/b11-6+
InChIKeyXPBFRFBDQHYKAT-IZZDOVSWSA-N
XLogP3.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
(E)-3-(2-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122299224
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979
N-(4-acetamidophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 3454978
(E)-3-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 100508734
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
N'-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108954773
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 6213128
(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide
CID 171683981
(E)-N-(4-cyanophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 26289833
(E)-3-(2-fluorophenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 7914871
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 30857317) is (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CN1CCN(c2ccc(NC(=O)/C=C/c3ccccc3F)cc2)CC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XPBFRFBDQHYKAT-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-23-12-14-24(15-13-23)18-9-7-17(8-10-18)22-20(25)11-6-16-4-2-3-5-19(16)21/h2-11H,12-15H2,1H3,(H,22,25)/b11-6+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 339.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 30857317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).