1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid

C23H28N2O7 — CID 44667951

IUPAC1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCCCC1c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-16(24)17-8-9-20(21(14-17)25-2)26-13-12-23-11-4-3-7-19(23)18-6-5-10-22-15-18;3-1(4)2(5)6/h5-6,8-10,14-15,19H,3-4,7,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAZFCINRBUHYBBO-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.05
Rot. Bonds7

About 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid

1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid (PubChem CID 44667951) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
PubChem CID44667951
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCCCC1c1cccnc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-16(24)17-8-9-20(21(14-17)25-2)26-13-12-23-11-4-3-7-19(23)18-6-5-10-22-15-18;3-1(4)2(5)6/h5-6,8-10,14-15,19H,3-4,7,11-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAZFCINRBUHYBBO-UHFFFAOYSA-N
XLogP3.05
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine;oxalic acid
CID 44667573
3-[1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]piperidin-2-yl]pyridine;oxalic acid
CID 44668223
3-[(2R)-1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]piperidin-2-yl]pyridine
CID 40805651
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2R)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872916
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
diethyl 2-[(2R)-2-pyridin-3-ylpiperidin-1-yl]ethyl phosphate
CID 7069814
3-(1-pentylpiperidin-2-yl)pyridine;hydrochloride
CID 171315964
3-[(2S)-1-[3-(4-chloronaphthalen-1-yl)oxypropyl]piperidin-2-yl]pyridine
CID 40807655

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid?
The IUPAC name of 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid (CID 44667951) is 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid.
What is the SMILES notation for 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid?
The canonical SMILES for 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid is COc1cc(C(C)=O)ccc1OCCN1CCCCC1c1cccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid?
The InChIKey is AZFCINRBUHYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c1-16(24)17-8-9-20(21(14-17)25-2)26-13-12-23-11-4-3-7-19(23)18-6-5-10-22-15-18;3-1(4)2(5)6/h5-6,8-10,14-15,19H,3-4,7,11-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid?
1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[2-(2-pyridin-3-ylpiperidin-1-yl)ethoxy]phenyl]ethanone;oxalic acid is sourced from PubChem (CID 44667951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).