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

C25H30ClFN2O3 — CID 2870037

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
SMILESCOc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC.Cl
InChIInChI=1S/C25H29FN2O3.ClH/c1-27-20-9-10-21(27)16-22(15-20)28(25(29)18-5-7-19(26)8-6-18)13-12-17-4-11-23(30-2)24(14-17)31-3;/h4-8,11,14-15,20-21H,9-10,12-13,16H2,1-3H3;1H
InChIKeyNLAPAZGJDRYEAC-UHFFFAOYSA-N
MW460.98 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride (PubChem CID 2870037) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
PubChem CID2870037
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
SMILESCOc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC.Cl
InChIInChI=1S/C25H29FN2O3.ClH/c1-27-20-9-10-21(27)16-22(15-20)28(25(29)18-5-7-19(26)8-6-18)13-12-17-4-11-23(30-2)24(14-17)31-3;/h4-8,11,14-15,20-21H,9-10,12-13,16H2,1-3H3;1H
InChIKeyNLAPAZGJDRYEAC-UHFFFAOYSA-N
XLogP4.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydron;chloride
CID 651163
4-fluoro-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]-N-(2-phenylethyl)benzamide
CID 1114031
N-butyl-4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide
CID 2837546
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
N-butyl-3,5-dimethyl-N-[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzamide
CID 51005782
N-butyl-2,4-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride
CID 11726191
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-N-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 51459921
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 3671558
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[(3R)-piperidin-3-yl]benzamide
CID 97198063
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 19576925
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The IUPAC name of 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) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride is COc1ccc(CCN(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)N3C)cc1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
The InChIKey is NLAPAZGJDRYEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3.ClH/c1-27-20-9-10-21(27)16-22(15-20)28(25(29)18-5-7-19(26)8-6-18)13-12-17-4-11-23(30-2)24(14-17)31-3;/h4-8,11,14-15,20-21H,9-10,12-13,16H2,1-3H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride has a molecular weight of 460.98 g/mol, XLogP of 4.70, 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]-4-fluoro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 2870037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).