(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride

C16H24Cl2FN3O — CID 118480970

IUPAC(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccccc1F)NCCCN1CCNCC1
InChIInChI=1S/C16H22FN3O.2ClH/c17-15-5-2-1-4-14(15)6-7-16(21)19-8-3-11-20-12-9-18-10-13-20;;/h1-2,4-7,18H,3,8-13H2,(H,19,21);2*1H/b7-6+;;
InChIKeySWKYTCMESSMRJQ-KMXZHCNGSA-N
MW364.29 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride

(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride (PubChem CID 118480970) has the molecular formula C16H24Cl2FN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
PubChem CID118480970
Molecular FormulaC16H24Cl2FN3O
Molecular Weight364.29 g/mol
Exact Mass363.13
IUPAC Name(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccccc1F)NCCCN1CCNCC1
InChIInChI=1S/C16H22FN3O.2ClH/c17-15-5-2-1-4-14(15)6-7-16(21)19-8-3-11-20-12-9-18-10-13-20;;/h1-2,4-7,18H,3,8-13H2,(H,19,21);2*1H/b7-6+;;
InChIKeySWKYTCMESSMRJQ-KMXZHCNGSA-N
XLogP2.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 123154586
(E)-3-(4-chlorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide
CID 43443260
(E)-3-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 43600198
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
2-(2-fluorophenoxy)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119392768
2,3,4-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392644
(E)-3-naphthalen-1-yl-N-(3-piperidin-1-ylpropyl)prop-2-enamide
CID 58945391
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
8-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]octanamide
CID 89351391
(E)-3-(2,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 90264836
N-[4-oxo-4-(3-piperazin-1-ylpropylamino)butyl]benzamide
CID 119394389

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride (CID 118480970) is (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccccc1F)NCCCN1CCNCC1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride?
The InChIKey is SWKYTCMESSMRJQ-KMXZHCNGSA-N. The full InChI is InChI=1S/C16H22FN3O.2ClH/c17-15-5-2-1-4-14(15)6-7-16(21)19-8-3-11-20-12-9-18-10-13-20;;/h1-2,4-7,18H,3,8-13H2,(H,19,21);2*1H/b7-6+;;.
What are the key properties of (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride?
(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride has a molecular weight of 364.29 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride is sourced from PubChem (CID 118480970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).