(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one

C18H23NO3 — CID 6914195

IUPAC(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
SMILESCCC1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H23NO3/c1-4-18(11-19(2)3)8-7-14(17(18)20)9-13-5-6-15-16(10-13)22-12-21-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3/b14-9+
InChIKeyDBONBLFOSAQLDO-NTEUORMPSA-N
MW301.39 g/mol
LogP3.12
Rot. Bonds4

About (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one (PubChem CID 6914195) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one.

Molecular Properties

Compound Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
PubChem CID6914195
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one
SMILESCCC1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C18H23NO3/c1-4-18(11-19(2)3)8-7-14(17(18)20)9-13-5-6-15-16(10-13)22-12-21-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3/b14-9+
InChIKeyDBONBLFOSAQLDO-NTEUORMPSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(1R,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-methyl-3-oxocyclohexane-1-carbonitrile
CID 92540142
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(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
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
CID 6516835
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
3-(1,3-benzodioxol-5-ylmethylidene)-6-[[4-[2-(dimethylamino)ethylsulfanyl]phenyl]methylidene]piperazine-2,5-dione
CID 54445324

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one?
The IUPAC name of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one (CID 6914195) is (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one.
What is the SMILES notation for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one?
The canonical SMILES for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one is CCC1(CN(C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one?
The InChIKey is DBONBLFOSAQLDO-NTEUORMPSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-18(11-19(2)3)8-7-14(17(18)20)9-13-5-6-15-16(10-13)22-12-21-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3/b14-9+.
What are the key properties of (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one?
(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(dimethylamino)methyl]-2-ethylcyclopentan-1-one is sourced from PubChem (CID 6914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).