(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one

C24H34N3O3+ — CID 173186221

IUPAC(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one
SMILESCCC(/C=C/C(=O)[N+]1(C(=O)N2CCNCC2)CCCCC1)=C\c1ccc(OC)cc1
InChIInChI=1S/C24H34N3O3/c1-3-20(19-21-7-10-22(30-2)11-8-21)9-12-23(28)27(17-5-4-6-18-27)24(29)26-15-13-25-14-16-26/h7-12,19,25H,3-6,13-18H2,1-2H3/q+1/b12-9+,20-19+
InChIKeyQZJZYFKJNYRZCI-NKLQRROOSA-N
MW412.55 g/mol
LogP3.60
Rot. Bonds5

About (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one

(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one (PubChem CID 173186221) has the molecular formula C24H34N3O3+ and a molecular weight of 412.55 g/mol. Its IUPAC name is (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one
PubChem CID173186221
Molecular FormulaC24H34N3O3+
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one
SMILESCCC(/C=C/C(=O)[N+]1(C(=O)N2CCNCC2)CCCCC1)=C\c1ccc(OC)cc1
InChIInChI=1S/C24H34N3O3/c1-3-20(19-21-7-10-22(30-2)11-8-21)9-12-23(28)27(17-5-4-6-18-27)24(29)26-15-13-25-14-16-26/h7-12,19,25H,3-6,13-18H2,1-2H3/q+1/b12-9+,20-19+
InChIKeyQZJZYFKJNYRZCI-NKLQRROOSA-N
XLogP3.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 73153095
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
3,3-bis(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 164754110
methyl (E,4E)-2-methoxy-4-[(4-methoxyphenyl)methylidene]hex-2-enoate
CID 139785089
ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
2-(4-methoxy-N-methylanilino)-1-piperazin-1-ylethanone
CID 55211427
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one?
The IUPAC name of (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one (CID 173186221) is (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one.
What is the SMILES notation for (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one?
The canonical SMILES for (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one is CCC(/C=C/C(=O)[N+]1(C(=O)N2CCNCC2)CCCCC1)=C\c1ccc(OC)cc1.
What is the InChIKey of (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one?
The InChIKey is QZJZYFKJNYRZCI-NKLQRROOSA-N. The full InChI is InChI=1S/C24H34N3O3/c1-3-20(19-21-7-10-22(30-2)11-8-21)9-12-23(28)27(17-5-4-6-18-27)24(29)26-15-13-25-14-16-26/h7-12,19,25H,3-6,13-18H2,1-2H3/q+1/b12-9+,20-19+.
What are the key properties of (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one?
(E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one has a molecular weight of 412.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(4-methoxyphenyl)methylidene]-1-[1-(piperazine-1-carbonyl)piperidin-1-ium-1-yl]hex-2-en-1-one is sourced from PubChem (CID 173186221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).