2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one

C19H23NO4 — CID 3053410

IUPAC2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCCC1CN1CCOCC1
InChIInChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2
InChIKeyWAZAVKPTHRLEBU-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.50
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one

2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one (PubChem CID 3053410) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
PubChem CID3053410
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one
SMILESO=C1C(=Cc2ccc3c(c2)OCO3)CCCC1CN1CCOCC1
InChIInChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2
InChIKeyWAZAVKPTHRLEBU-UHFFFAOYSA-N
XLogP2.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92857641
(2Z,5S)-2-[(4-methoxyphenyl)methylidene]-5-(morpholin-4-ylmethyl)cyclopentan-1-one
CID 92530871
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-(morpholin-4-ylmethyl)-1,3-oxazolidin-2-one
CID 10382156
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6123244
8-(morpholin-4-ylmethyl)-2,3,4,8,9,10-hexahydrobenzo[h][1,5]benzodioxepin-7-one
CID 3944688
(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
7-(morpholin-4-ylmethyl)-3,7,8,9-tetrahydro-2H-benzo[g][1,4]benzodioxin-6-one chloride
CID 21228801
2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 171150785
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one (CID 3053410) is 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one is O=C1C(=Cc2ccc3c(c2)OCO3)CCCC1CN1CCOCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one?
The InChIKey is WAZAVKPTHRLEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c21-19-15(10-14-4-5-17-18(11-14)24-13-23-17)2-1-3-16(19)12-20-6-8-22-9-7-20/h4-5,10-11,16H,1-3,6-9,12-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one?
2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one has a molecular weight of 329.40 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylidene)-6-(morpholin-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 3053410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).