5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride

C25H35Cl2N3O5 — CID 171992013

IUPAC5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2CN3CCC2CC3)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C25H33N3O5.2ClH/c1-30-22-19(25(29)27-20-15-28-12-9-17(20)10-13-28)14-21(23(31-2)24(22)32-3)33-18-6-4-16(5-7-18)8-11-26;;/h4-7,14,17,20H,8-13,15,26H2,1-3H3,(H,27,29);2*1H
InChIKeyBTUCCFHIZBSYLG-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.67
Rot. Bonds9

About 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride

5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride (PubChem CID 171992013) has the molecular formula C25H35Cl2N3O5 and a molecular weight of 528.48 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
PubChem CID171992013
Molecular FormulaC25H35Cl2N3O5
Molecular Weight528.48 g/mol
Exact Mass527.20
IUPAC Name5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride
SMILESCOc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2CN3CCC2CC3)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C25H33N3O5.2ClH/c1-30-22-19(25(29)27-20-15-28-12-9-17(20)10-13-28)14-21(23(31-2)24(22)32-3)33-18-6-4-16(5-7-18)8-11-26;;/h4-7,14,17,20H,8-13,15,26H2,1-3H3,(H,27,29);2*1H
InChIKeyBTUCCFHIZBSYLG-UHFFFAOYSA-N
XLogP3.67
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride with MolForge

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Related Compounds

5-[4-(2-aminoethyl)phenoxy]-N-cyclopent-2-en-1-yl-2,3,4-trimethoxybenzamide
CID 172674388
5-[4-(2-aminoethyl)phenoxy]-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4-trimethoxybenzamide
CID 171388001
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 172911619
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 171386046
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(1-methylcyclopentyl)benzamide
CID 171916109
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 171991868
[5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 171389734
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
5-[4-(2-aminoethyl)phenoxy]-2,3,4-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 171386529
5-[4-(2-aminoethyl)phenoxy]-N-cyclopropyl-2,3,4-trimethoxy-N-(oxan-4-yl)benzamide
CID 171912488
5-[4-(2-aminoethyl)phenoxy]-N-(2-ethyl-6-methylphenyl)-2,3,4-trimethoxybenzamide
CID 171910548
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride?
The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride (CID 171992013) is 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride.
What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride?
The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride is COc1c(Oc2ccc(CCN)cc2)cc(C(=O)NC2CN3CCC2CC3)c(OC)c1OC.Cl.Cl.
What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride?
The InChIKey is BTUCCFHIZBSYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5.2ClH/c1-30-22-19(25(29)27-20-15-28-12-9-17(20)10-13-28)14-21(23(31-2)24(22)32-3)33-18-6-4-16(5-7-18)8-11-26;;/h4-7,14,17,20H,8-13,15,26H2,1-3H3,(H,27,29);2*1H.
What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride?
5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride has a molecular weight of 528.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)phenoxy]-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4-trimethoxybenzamide;dihydrochloride is sourced from PubChem (CID 171992013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).