(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate

C18H25ClN2O2 — CID 14368004

IUPAC(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
SMILESCCN1CC2CN(CC)CC(C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O2/c1-3-20-9-14-11-21(4-2)12-15(10-20)17(14)23-18(22)13-5-7-16(19)8-6-13/h5-8,14-15,17H,3-4,9-12H2,1-2H3
InChIKeyRUDPRQJAOZZTNF-UHFFFAOYSA-N
MW336.86 g/mol
LogP2.77
Rot. Bonds4

About (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate

(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate (PubChem CID 14368004) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
PubChem CID14368004
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate
SMILESCCN1CC2CN(CC)CC(C1)C2OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H25ClN2O2/c1-3-20-9-14-11-21(4-2)12-15(10-20)17(14)23-18(22)13-5-7-16(19)8-6-13/h5-8,14-15,17H,3-4,9-12H2,1-2H3
InChIKeyRUDPRQJAOZZTNF-UHFFFAOYSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
CID 14368022
[(5S,7R)-1-ethyl-3-aza-1-azoniatricyclo[3.3.1.13,7]decan-6-yl] 4-chlorobenzoate
CID 15758749
(1,3-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-yl) 4-chlorobenzoate
CID 15127950
tert-butyl 9-(4-chlorobenzoyl)oxy-3-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 18504727
[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate
CID 140530356
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
CID 117066621
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
4-chloro-N-cyclohexyl-N-[(3S,4S)-1-ethyl-4-hydroxypyrrolidin-3-yl]benzamide
CID 54532791
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033

Frequently Asked Questions

What is the IUPAC name of (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate?
The IUPAC name of (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate (CID 14368004) is (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate.
What is the SMILES notation for (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate?
The canonical SMILES for (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate is CCN1CC2CN(CC)CC(C1)C2OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate?
The InChIKey is RUDPRQJAOZZTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-3-20-9-14-11-21(4-2)12-15(10-20)17(14)23-18(22)13-5-7-16(19)8-6-13/h5-8,14-15,17H,3-4,9-12H2,1-2H3.
What are the key properties of (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate?
(3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate has a molecular weight of 336.86 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-diethyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) 4-chlorobenzoate is sourced from PubChem (CID 14368004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).