4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one

C19H25NO3 — CID 73153081

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
SMILESCCC(C=CC(=O)N1CCCCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO3/c1-2-15(7-9-19(21)20-10-4-3-5-11-20)12-16-6-8-17-18(13-16)23-14-22-17/h6-9,13,15H,2-5,10-12,14H2,1H3
InChIKeyQDHDXQHXFRFPIG-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.55
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one

4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one (PubChem CID 73153081) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
PubChem CID73153081
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
SMILESCCC(C=CC(=O)N1CCCCC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO3/c1-2-15(7-9-19(21)20-10-4-3-5-11-20)12-16-6-8-17-18(13-16)23-14-22-17/h6-9,13,15H,2-5,10-12,14H2,1H3
InChIKeyQDHDXQHXFRFPIG-UHFFFAOYSA-N
XLogP3.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
CID 71536900
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
CID 71529323
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
5-(1,3-benzodioxol-5-yl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)pent-2-enamide
CID 91377340
[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate
CID 11728843

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one (CID 73153081) is 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one is CCC(C=CC(=O)N1CCCCC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one?
The InChIKey is QDHDXQHXFRFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-15(7-9-19(21)20-10-4-3-5-11-20)12-16-6-8-17-18(13-16)23-14-22-17/h6-9,13,15H,2-5,10-12,14H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one?
4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one is sourced from PubChem (CID 73153081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).