1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride

C20H36ClN3O2 — CID 120991549

IUPAC1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride
SMILESCCC1CN(C(=O)C2CC3CCCC(C2)C3N)C(CC)CN1C(C)=O.Cl
InChIInChI=1S/C20H35N3O2.ClH/c1-4-17-12-23(18(5-2)11-22(17)13(3)24)20(25)16-9-14-7-6-8-15(10-16)19(14)21;/h14-19H,4-12,21H2,1-3H3;1H
InChIKeyNCMGDXFCTQYSDM-UHFFFAOYSA-N
MW385.98 g/mol
LogP2.81
Rot. Bonds3

About 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride

1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride (PubChem CID 120991549) has the molecular formula C20H36ClN3O2 and a molecular weight of 385.98 g/mol. Its IUPAC name is 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride
PubChem CID120991549
Molecular FormulaC20H36ClN3O2
Molecular Weight385.98 g/mol
Exact Mass385.25
IUPAC Name1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride
SMILESCCC1CN(C(=O)C2CC3CCCC(C2)C3N)C(CC)CN1C(C)=O.Cl
InChIInChI=1S/C20H35N3O2.ClH/c1-4-17-12-23(18(5-2)11-22(17)13(3)24)20(25)16-9-14-7-6-8-15(10-16)19(14)21;/h14-19H,4-12,21H2,1-3H3;1H
InChIKeyNCMGDXFCTQYSDM-UHFFFAOYSA-N
XLogP2.81
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

[(2S,5R)-4-(cyclopropanecarbonyl)-2,5-diethylpiperazin-1-yl]-cyclopropylmethanone
CID 95774523
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylpiperidin-1-yl)methanone
CID 120986818
2-[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-2-yl]acetamide;hydrochloride
CID 120993476
(9-amino-3-bicyclo[3.3.1]nonanyl)-(4-ethylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 120988116
(9-amino-3-bicyclo[3.3.1]nonanyl)-(2-propan-2-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120987548
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone;hydrochloride
CID 120983573
(9-amino-3-bicyclo[3.3.1]nonanyl)-(azocan-1-yl)methanone
CID 120983574
9-amino-N,N-diethylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983453
(9-amino-3-bicyclo[3.3.1]nonanyl)-(3-propylpiperidin-1-yl)methanone
CID 120992451
(9-amino-3-bicyclo[3.3.1]nonanyl)-(8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 120992017
9-amino-N-propan-2-ylbicyclo[3.3.1]nonane-3-carboxamide
CID 120983266
(9-amino-3-bicyclo[3.3.1]nonanyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120991436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride (CID 120991549) is 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride is CCC1CN(C(=O)C2CC3CCCC(C2)C3N)C(CC)CN1C(C)=O.Cl.
What is the InChIKey of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride?
The InChIKey is NCMGDXFCTQYSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2.ClH/c1-4-17-12-23(18(5-2)11-22(17)13(3)24)20(25)16-9-14-7-6-8-15(10-16)19(14)21;/h14-19H,4-12,21H2,1-3H3;1H.
What are the key properties of 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride?
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride has a molecular weight of 385.98 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-2,5-diethylpiperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 120991549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).