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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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).