3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C21H31ClN2O2 — CID 153419725

IUPAC3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-2-25-21(17-6-3-5-16(11-17)20(22)24)18-7-4-8-19(21)14-23(13-18)12-15-9-10-15;/h3,5-6,11,15,18-19H,2,4,7-10,12-14H2,1H3,(H2,22,24);1H
InChIKeyJNDYLUOFOYYKAQ-UHFFFAOYSA-N
MW378.94 g/mol
LogP3.58
Rot. Bonds6

About 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 153419725) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID153419725
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-2-25-21(17-6-3-5-16(11-17)20(22)24)18-7-4-8-19(21)14-23(13-18)12-15-9-10-15;/h3,5-6,11,15,18-19H,2,4,7-10,12-14H2,1H3,(H2,22,24);1H
InChIKeyJNDYLUOFOYYKAQ-UHFFFAOYSA-N
XLogP3.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
3-[9-methoxy-3-[[(3R,6R)-3-tricyclo[3.1.0.02,6]hexanyl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387389
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139368226
3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367864
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785
3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 153419714
3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383609
3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 154622940
3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367992
3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877
3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
CID 11441532

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 153419725) is 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is CCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2.Cl.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is JNDYLUOFOYYKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.ClH/c1-2-25-21(17-6-3-5-16(11-17)20(22)24)18-7-4-8-19(21)14-23(13-18)12-15-9-10-15;/h3,5-6,11,15,18-19H,2,4,7-10,12-14H2,1H3,(H2,22,24);1H.
What are the key properties of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 378.94 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 153419725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).