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

C21H30N2O2 — CID 139383175

IUPAC3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2
InChIInChI=1S/C21H30N2O2/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)
InChIKeyBYDXTYQAVWPHPW-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.16
Rot. Bonds6

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

3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383175) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383175
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2
InChIInChI=1S/C21H30N2O2/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)
InChIKeyBYDXTYQAVWPHPW-UHFFFAOYSA-N
XLogP3.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383175) is 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is CCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1CC1)C2.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is BYDXTYQAVWPHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/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).
What are the key properties of 3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-(cyclopropylmethyl)-9-ethoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 342.48 g/mol, XLogP of 3.16, 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 is sourced from PubChem (CID 139383175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).