3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C21H31ClN4O3 — CID 153419714

IUPAC3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1CCNC1=O)C2.Cl
InChIInChI=1S/C21H30N4O3.ClH/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27;/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27);1H
InChIKeyKYVQTJHAFFWJDJ-UHFFFAOYSA-N
MW422.96 g/mol
LogP1.81
Rot. Bonds6

About 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 153419714) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID153419714
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1CCNC1=O)C2.Cl
InChIInChI=1S/C21H30N4O3.ClH/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27;/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27);1H
InChIKeyKYVQTJHAFFWJDJ-UHFFFAOYSA-N
XLogP1.81
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785
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-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
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-[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-(9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide
CID 139383396
1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287182
3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 158427524
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877

Frequently Asked Questions

What is the IUPAC name of 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 153419714) is 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CCN1CCNC1=O)C2.Cl.
What is the InChIKey of 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is KYVQTJHAFFWJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.ClH/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27;/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27);1H.
What are the key properties of 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 153419714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).