(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one

C19H25FN4O2 — CID 143653758

IUPAC(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one
SMILES[H]/N=C(/C=C(\N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C19H25FN4O2/c1-13(2)16(21)11-17(22)19(26)24-9-7-23(8-10-24)12-18(25)14-3-5-15(20)6-4-14/h3-6,11,13,21H,7-10,12,22H2,1-2H3/b17-11-,21-16-
InChIKeyASWHCTVYROTFQR-KLPAYWNQSA-N
MW360.43 g/mol
LogP1.67
Rot. Bonds6

About (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one

(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one (PubChem CID 143653758) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one
PubChem CID143653758
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one
SMILES[H]/N=C(/C=C(\N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C19H25FN4O2/c1-13(2)16(21)11-17(22)19(26)24-9-7-23(8-10-24)12-18(25)14-3-5-15(20)6-4-14/h3-6,11,13,21H,7-10,12,22H2,1-2H3/b17-11-,21-16-
InChIKeyASWHCTVYROTFQR-KLPAYWNQSA-N
XLogP1.67
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-ethylimino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]pent-3-en-1-one
CID 147419422
4-[2-(4-fluorophenyl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358984
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083
1-(4-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 110358975
2-[4-(adamantane-1-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358987
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one?
The IUPAC name of (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one (CID 143653758) is (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one?
The canonical SMILES for (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one is [H]/N=C(/C=C(\N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)C(C)C.
What is the InChIKey of (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one?
The InChIKey is ASWHCTVYROTFQR-KLPAYWNQSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-13(2)16(21)11-17(22)19(26)24-9-7-23(8-10-24)12-18(25)14-3-5-15(20)6-4-14/h3-6,11,13,21H,7-10,12,22H2,1-2H3/b17-11-,21-16-.
What are the key properties of (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one?
(Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one has a molecular weight of 360.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-4-imino-5-methylhex-2-en-1-one is sourced from PubChem (CID 143653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).