(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate

C17H24N2O2 — CID 14368022

IUPAC(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
SMILESCCN1CC2CN(C)CC(C1)C2OC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-3-19-11-14-9-18(2)10-15(12-19)16(14)21-17(20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyMTSIPINBKVSFAT-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.73
Rot. Bonds3

About (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate

(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate (PubChem CID 14368022) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate.

Molecular Properties

Compound Name(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
PubChem CID14368022
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
SMILESCCN1CC2CN(C)CC(C1)C2OC(=O)c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-3-19-11-14-9-18(2)10-15(12-19)16(14)21-17(20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3
InChIKeyMTSIPINBKVSFAT-UHFFFAOYSA-N
XLogP1.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
CID 14368004
[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate
CID 6975073
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[3-benzyl-7-(4-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-yl] benzoate
CID 14403398
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
CID 117066621
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate?
The IUPAC name of (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate (CID 14368022) is (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate.
What is the SMILES notation for (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate?
The canonical SMILES for (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate is CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccccc1.
What is the InChIKey of (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate?
The InChIKey is MTSIPINBKVSFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-19-11-14-9-18(2)10-15(12-19)16(14)21-17(20)13-7-5-4-6-8-13/h4-8,14-16H,3,9-12H2,1-2H3.
What are the key properties of (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate?
(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate has a molecular weight of 288.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate is sourced from PubChem (CID 14368022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).