1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone

C28H36FN3O — CID 59105260

IUPAC1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone
SMILESC/C=C\C(=C/C)C(c1ccc(F)cc1)N1CCN(C(=O)CN(C)[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H36FN3O/c1-5-10-23(6-2)28(25-13-15-26(29)16-14-25)32-19-17-31(18-20-32)27(33)21-30(4)22(3)24-11-8-7-9-12-24/h5-16,22,28H,17-21H2,1-4H3/b10-5-,23-6+/t22-,28?/m0/s1
InChIKeyMCTSVRDHNAXWPW-QXNSMCTLSA-N
MW449.61 g/mol
LogP5.23
Rot. Bonds8

About 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone

1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone (PubChem CID 59105260) has the molecular formula C28H36FN3O and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone
PubChem CID59105260
Molecular FormulaC28H36FN3O
Molecular Weight449.61 g/mol
Exact Mass449.28
IUPAC Name1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone
SMILESC/C=C\C(=C/C)C(c1ccc(F)cc1)N1CCN(C(=O)CN(C)[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H36FN3O/c1-5-10-23(6-2)28(25-13-15-26(29)16-14-25)32-19-17-31(18-20-32)27(33)21-30(4)22(3)24-11-8-7-9-12-24/h5-16,22,28H,17-21H2,1-4H3/b10-5-,23-6+/t22-,28?/m0/s1
InChIKeyMCTSVRDHNAXWPW-QXNSMCTLSA-N
XLogP5.23
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone with MolForge

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Related Compounds

2-(dibenzylamino)-1-[4-[2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]ethanone
CID 72518146
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
1-[2-(4-fluorophenyl)morpholin-4-yl]-2-[methyl(1-phenylethyl)amino]ethanone
CID 60500482
[4-[(Z,2E)-2-ethylidene-1-phenylpent-3-enyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 174335677
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
CID 27126970
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 61018016
2-[methyl-[1-(3-methylphenyl)ethyl]amino]-1-piperazin-1-ylethanone
CID 61310486
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
2-[1-(4-ethylphenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61017886
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-hydroxy-2-phenylacetamide
CID 163876395
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55615509

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone?
The IUPAC name of 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone (CID 59105260) is 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone.
What is the SMILES notation for 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone?
The canonical SMILES for 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone is C/C=C\C(=C/C)C(c1ccc(F)cc1)N1CCN(C(=O)CN(C)[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone?
The InChIKey is MCTSVRDHNAXWPW-QXNSMCTLSA-N. The full InChI is InChI=1S/C28H36FN3O/c1-5-10-23(6-2)28(25-13-15-26(29)16-14-25)32-19-17-31(18-20-32)27(33)21-30(4)22(3)24-11-8-7-9-12-24/h5-16,22,28H,17-21H2,1-4H3/b10-5-,23-6+/t22-,28?/m0/s1.
What are the key properties of 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone?
1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone has a molecular weight of 449.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z,2E)-2-ethylidene-1-(4-fluorophenyl)pent-3-enyl]piperazin-1-yl]-2-[methyl-[(1S)-1-phenylethyl]amino]ethanone is sourced from PubChem (CID 59105260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).