1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

C15H33Cl2N3O2 — CID 119896593

IUPAC1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCCN(CC)CCOC1CCN(C(=O)CCCNC)C1.Cl.Cl
InChIInChI=1S/C15H31N3O2.2ClH/c1-4-17(5-2)11-12-20-14-8-10-18(13-14)15(19)7-6-9-16-3;;/h14,16H,4-13H2,1-3H3;2*1H
InChIKeyGBBCQVVADIKFMU-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.79
Rot. Bonds10

About 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119896593) has the molecular formula C15H33Cl2N3O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119896593
Molecular FormulaC15H33Cl2N3O2
Molecular Weight358.35 g/mol
Exact Mass357.19
IUPAC Name1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCCN(CC)CCOC1CCN(C(=O)CCCNC)C1.Cl.Cl
InChIInChI=1S/C15H31N3O2.2ClH/c1-4-17(5-2)11-12-20-14-8-10-18(13-14)15(19)7-6-9-16-3;;/h14,16H,4-13H2,1-3H3;2*1H
InChIKeyGBBCQVVADIKFMU-UHFFFAOYSA-N
XLogP1.79
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]butan-1-one
CID 119896640
3-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982915
1-(4-cyclopentyloxypiperidin-1-yl)-4-(methylamino)butan-1-one
CID 119765233
4-(methylamino)-1-(4-propan-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119806019
4-(methylamino)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 60649292
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(methylamino)propan-1-one
CID 82696316
1-(3-hydroxy-4-methylpiperidin-1-yl)-4-(methylamino)butan-1-one
CID 102957222
3-[1-[3-(methylamino)propanoyl]piperidin-4-yl]oxypropanoic acid
CID 63876085
4-(methylamino)-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119895901
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514
2-(methylamino)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone
CID 119789471
8-(methylamino)-1-(4-methylpiperidin-1-yl)octan-1-one
CID 143122837

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119896593) is 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CCN(CC)CCOC1CCN(C(=O)CCCNC)C1.Cl.Cl.
What is the InChIKey of 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is GBBCQVVADIKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.2ClH/c1-4-17(5-2)11-12-20-14-8-10-18(13-14)15(19)7-6-9-16-3;;/h14,16H,4-13H2,1-3H3;2*1H.
What are the key properties of 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 358.35 g/mol, XLogP of 1.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119896593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).