1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one

C19H20N2O3 — CID 144504054

IUPAC1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one
SMILESC/N=C(/CCCCC(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C19H20N2O3/c1-20-16(15-5-4-10-21-12-15)6-2-3-7-17(22)14-8-9-18-19(11-14)24-13-23-18/h4-5,8-12H,2-3,6-7,13H2,1H3/b20-16-
InChIKeyKAJOBBLXHUHUMP-SILNSSARSA-N
MW324.38 g/mol
LogP3.67
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one

1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one (PubChem CID 144504054) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one
PubChem CID144504054
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one
SMILESC/N=C(/CCCCC(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIInChI=1S/C19H20N2O3/c1-20-16(15-5-4-10-21-12-15)6-2-3-7-17(22)14-8-9-18-19(11-14)24-13-23-18/h4-5,8-12H,2-3,6-7,13H2,1H3/b20-16-
InChIKeyKAJOBBLXHUHUMP-SILNSSARSA-N
XLogP3.67
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-3-carboxamide
CID 6261518
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
1-pyridin-3-ylundecan-1-one
CID 19756112
1-pyridin-3-ylpentan-1-one
CID 12648543
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 95130191
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985579
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one (CID 144504054) is 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one is C/N=C(/CCCCC(=O)c1ccc2c(c1)OCO2)c1cccnc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one?
The InChIKey is KAJOBBLXHUHUMP-SILNSSARSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20-16(15-5-4-10-21-12-15)6-2-3-7-17(22)14-8-9-18-19(11-14)24-13-23-18/h4-5,8-12H,2-3,6-7,13H2,1H3/b20-16-.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one?
1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one has a molecular weight of 324.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-6-methylimino-6-pyridin-3-ylhexan-1-one is sourced from PubChem (CID 144504054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).