N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride

C25H31ClN2O3 — CID 651163

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride
SMILESCOc1ccc(CCN(C(=O)c2ccccc2)C2=CC3CCC(C2)N3C)cc1OC.[Cl-].[H+]
InChIInChI=1S/C25H30N2O3.ClH/c1-26-20-10-11-21(26)17-22(16-20)27(25(28)19-7-5-4-6-8-19)14-13-18-9-12-23(29-2)24(15-18)30-3;/h4-9,12,15-16,20-21H,10-11,13-14,17H2,1-3H3;1H
InChIKeyOZOFUALGCILQJW-UHFFFAOYSA-N
MW442.99 g/mol
LogP1.26
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride (PubChem CID 651163) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride
PubChem CID651163
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride
SMILESCOc1ccc(CCN(C(=O)c2ccccc2)C2=CC3CCC(C2)N3C)cc1OC.[Cl-].[H+]
InChIInChI=1S/C25H30N2O3.ClH/c1-26-20-10-11-21(26)17-22(16-20)27(25(28)19-7-5-4-6-8-19)14-13-18-9-12-23(29-2)24(15-18)30-3;/h4-9,12,15-16,20-21H,10-11,13-14,17H2,1-3H3;1H
InChIKeyOZOFUALGCILQJW-UHFFFAOYSA-N
XLogP1.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
CID 2870037
N-butyl-3,5-dimethyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzamide
CID 51005782
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
N-[3-(3,4-dimethoxyphenyl)propyl]-N-(trimethylsilylmethyl)benzamide
CID 10620133
N-cyclopropyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095969
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
CID 155565770
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
3,4,5-trimethoxy-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-N-(2-phenylethyl)benzamide
CID 98119704
N-butyl-2,4-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
CID 11726191
1-benzoyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 110298322
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride (CID 651163) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride is COc1ccc(CCN(C(=O)c2ccccc2)C2=CC3CCC(C2)N3C)cc1OC.[Cl-].[H+].
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride?
The InChIKey is OZOFUALGCILQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.ClH/c1-26-20-10-11-21(26)17-22(16-20)27(25(28)19-7-5-4-6-8-19)14-13-18-9-12-23(29-2)24(15-18)30-3;/h4-9,12,15-16,20-21H,10-11,13-14,17H2,1-3H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride has a molecular weight of 442.99 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride is sourced from PubChem (CID 651163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).