3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C21H31ClN2O2 — CID 139367874

IUPAC3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CC1CCC1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-25-21(17-8-3-7-16(11-17)20(22)24)18-9-4-10-19(21)14-23(13-18)12-15-5-2-6-15;/h3,7-8,11,15,18-19H,2,4-6,9-10,12-14H2,1H3,(H2,22,24);1H/t18-,19+,21?;
InChIKeyUAJLVLZELCXLJZ-YNTFXIJASA-N
MW378.94 g/mol
LogP3.58
Rot. Bonds5

About 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 139367874) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID139367874
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CC1CCC1)C2.Cl
InChIInChI=1S/C21H30N2O2.ClH/c1-25-21(17-8-3-7-16(11-17)20(22)24)18-9-4-10-19(21)14-23(13-18)12-15-5-2-6-15;/h3,7-8,11,15,18-19H,2,4-6,9-10,12-14H2,1H3,(H2,22,24);1H/t18-,19+,21?;
InChIKeyUAJLVLZELCXLJZ-YNTFXIJASA-N
XLogP3.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 139367874) is 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CC1CCC1)C2.Cl.
What is the InChIKey of 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is UAJLVLZELCXLJZ-YNTFXIJASA-N. The full InChI is InChI=1S/C21H30N2O2.ClH/c1-25-21(17-8-3-7-16(11-17)20(22)24)18-9-4-10-19(21)14-23(13-18)12-15-5-2-6-15;/h3,7-8,11,15,18-19H,2,4-6,9-10,12-14H2,1H3,(H2,22,24);1H/t18-,19+,21?;.
What are the key properties of 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 378.94 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 139367874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).