(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one

C22H19NO5 — CID 17368284

IUPAC(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C\c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H19NO5/c1-23-10-16(6-14-2-4-18-20(8-14)27-12-25-18)22(24)17(11-23)7-15-3-5-19-21(9-15)28-13-26-19/h2-9H,10-13H2,1H3/b16-6-,17-7-
InChIKeyZZPIUIDYNOMUQX-DQCYIKBWSA-N
MW377.40 g/mol
LogP3.13
Rot. Bonds2

About (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one

(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one (PubChem CID 17368284) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
PubChem CID17368284
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C\c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H19NO5/c1-23-10-16(6-14-2-4-18-20(8-14)27-12-25-18)22(24)17(11-23)7-15-3-5-19-21(9-15)28-13-26-19/h2-9H,10-13H2,1H3/b16-6-,17-7-
InChIKeyZZPIUIDYNOMUQX-DQCYIKBWSA-N
XLogP3.13
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(3Z,5E)-3,5-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7789023
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 839150
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
2-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458312
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
5-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-1,3-diazinane-2,4,6-trione
CID 703523
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one (CID 17368284) is (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one is CN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C\c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one?
The InChIKey is ZZPIUIDYNOMUQX-DQCYIKBWSA-N. The full InChI is InChI=1S/C22H19NO5/c1-23-10-16(6-14-2-4-18-20(8-14)27-12-25-18)22(24)17(11-23)7-15-3-5-19-21(9-15)28-13-26-19/h2-9H,10-13H2,1H3/b16-6-,17-7-.
What are the key properties of (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one?
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one has a molecular weight of 377.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one is sourced from PubChem (CID 17368284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).