3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride

C17H20ClNO3 — CID 19043480

IUPAC3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCC1=CC(=O)C(C(OC(C)C)c2cccnc2)=C(C)C1=O.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-10(2)21-17(13-6-5-7-18-9-13)15-12(4)16(20)11(3)8-14(15)19;/h5-10,17H,1-4H3;1H
InChIKeyHOLJDAWSQKMJQI-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.38
Rot. Bonds4

About 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride

3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 19043480) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID19043480
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCC1=CC(=O)C(C(OC(C)C)c2cccnc2)=C(C)C1=O.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-10(2)21-17(13-6-5-7-18-9-13)15-12(4)16(20)11(3)8-14(15)19;/h5-10,17H,1-4H3;1H
InChIKeyHOLJDAWSQKMJQI-UHFFFAOYSA-N
XLogP3.38
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trimethyl-6-(1-pyridin-3-ylethyl)cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 14277766
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
3-[(1S)-1-chloroethyl]pyridine;hydrochloride
CID 171991541
[(S)-(4-propan-2-ylphenyl)-pyridin-3-ylmethyl] acetate
CID 166439139
(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
methyl (E)-3-[[(1R)-1-pyridin-3-ylethyl]amino]prop-2-enoate
CID 103258260
1-ethylsulfonyl-N-[(1S)-1-pyridin-3-ylethyl]propan-2-amine
CID 113350765
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
(1S)-2-methyl-1-pyridin-3-ylbutan-1-amine
CID 130856661
(1S,2S)-1,2-dipyridin-3-ylethane-1,2-diamine
CID 30682697

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 19043480) is 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride is CC1=CC(=O)C(C(OC(C)C)c2cccnc2)=C(C)C1=O.Cl.
What is the InChIKey of 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is HOLJDAWSQKMJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-10(2)21-17(13-6-5-7-18-9-13)15-12(4)16(20)11(3)8-14(15)19;/h5-10,17H,1-4H3;1H.
What are the key properties of 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride?
3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[propan-2-yloxy(pyridin-3-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 19043480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).