2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride

C24H28ClNO3 — CID 68721228

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride
SMILESCOC1=C(CC2CCN(Cc3ccccc3)CC2)C(=O)c2cccc(OC)c21.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-27-21-10-6-9-19-22(21)24(28-2)20(23(19)26)15-17-11-13-25(14-12-17)16-18-7-4-3-5-8-18;/h3-10,17H,11-16H2,1-2H3;1H
InChIKeyGKSWOIIIDUJDGD-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.97
Rot. Bonds6

About 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride

2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride (PubChem CID 68721228) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride
PubChem CID68721228
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride
SMILESCOC1=C(CC2CCN(Cc3ccccc3)CC2)C(=O)c2cccc(OC)c21.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-27-21-10-6-9-19-22(21)24(28-2)20(23(19)26)15-17-11-13-25(14-12-17)16-18-7-4-3-5-8-18;/h3-10,17H,11-16H2,1-2H3;1H
InChIKeyGKSWOIIIDUJDGD-UHFFFAOYSA-N
XLogP4.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine;hydrochloride
CID 14553348
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-4,5-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553545
1-benzyl-N-[2-(2-methoxyphenyl)ethyl]piperidin-4-amine
CID 27267411
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-[(1-benzylpiperidin-4-yl)methyl]-5-methoxy-1,2-dihydropyrrolo[1,2-a]indol-3-one
CID 19927801
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
N-(1-benzylpiperidin-4-yl)-2-methoxybenzenesulfonamide
CID 51169998
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride (CID 68721228) is 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride is COC1=C(CC2CCN(Cc3ccccc3)CC2)C(=O)c2cccc(OC)c21.Cl.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride?
The InChIKey is GKSWOIIIDUJDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3.ClH/c1-27-21-10-6-9-19-22(21)24(28-2)20(23(19)26)15-17-11-13-25(14-12-17)16-18-7-4-3-5-8-18;/h3-10,17H,11-16H2,1-2H3;1H.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride?
2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethoxyinden-1-one;hydrochloride is sourced from PubChem (CID 68721228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).