3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone

C20H31N3O2 — CID 119638759

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H31N3O2/c1-3-22(4-2)13-14-25-19-9-5-16(6-10-19)20(24)23-12-11-17-7-8-18(15-23)21-17/h5-6,9-10,17-18,21H,3-4,7-8,11-15H2,1-2H3
InChIKeyJSNXFEBVDYYXAK-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.37
Rot. Bonds7

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone (PubChem CID 119638759) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone
PubChem CID119638759
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H31N3O2/c1-3-22(4-2)13-14-25-19-9-5-16(6-10-19)20(24)23-12-11-17-7-8-18(15-23)21-17/h5-6,9-10,17-18,21H,3-4,7-8,11-15H2,1-2H3
InChIKeyJSNXFEBVDYYXAK-UHFFFAOYSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone with MolForge

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Related Compounds

(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610415
[4-(1-aminoethyl)piperidin-1-yl]-[4-[2-(diethylamino)ethoxy]phenyl]methanone
CID 119520334
N-[[1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-yl]methyl]acetamide
CID 51123387
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
1-(4-chlorobenzoyl)-N-[4-[2-(diethylamino)ethoxy]phenyl]piperidine-3-carboxamide
CID 55527967
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
[4-[2-(diethylamino)ethoxy]phenyl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119473075
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone (CID 119638759) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone is CCN(CC)CCOc1ccc(C(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone?
The InChIKey is JSNXFEBVDYYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-22(4-2)13-14-25-19-9-5-16(6-10-19)20(24)23-12-11-17-7-8-18(15-23)21-17/h5-6,9-10,17-18,21H,3-4,7-8,11-15H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone has a molecular weight of 345.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 119638759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).