4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride

C18H36Cl2N4O3 — CID 120596615

IUPAC4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCCN1CCN(C(=O)CC2CCN(C(=O)CC(CN)OC)CC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O3.2ClH/c1-3-20-8-10-22(11-9-20)17(23)12-15-4-6-21(7-5-15)18(24)13-16(14-19)25-2;;/h15-16H,3-14,19H2,1-2H3;2*1H
InChIKeyXMKZUBHVYBPPKQ-UHFFFAOYSA-N
MW427.42 g/mol
LogP0.99
Rot. Bonds7

About 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride

4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride (PubChem CID 120596615) has the molecular formula C18H36Cl2N4O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
PubChem CID120596615
Molecular FormulaC18H36Cl2N4O3
Molecular Weight427.42 g/mol
Exact Mass426.22
IUPAC Name4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
SMILESCCN1CCN(C(=O)CC2CCN(C(=O)CC(CN)OC)CC2)CC1.Cl.Cl
InChIInChI=1S/C18H34N4O3.2ClH/c1-3-20-8-10-22(11-9-20)17(23)12-15-4-6-21(7-5-15)18(24)13-16(14-19)25-2;;/h15-16H,3-14,19H2,1-2H3;2*1H
InChIKeyXMKZUBHVYBPPKQ-UHFFFAOYSA-N
XLogP0.99
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride with MolForge

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Related Compounds

4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120595485
4-amino-3-methoxy-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 103155298
1-(4-ethylpiperazin-1-yl)-2-[1-[2-(methylamino)acetyl]piperidin-4-yl]ethanone;hydrochloride
CID 120704431
2-[4-(aminomethyl)cyclohexyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 63613214
(2R)-2-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]propan-1-one
CID 119879448
2-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 119879418
4-amino-3-methoxy-1-[3-(2-methylpropyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120592110
4-amino-1-(4-cyclopentyloxypiperidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120591144
4-amino-1-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120597446
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
2-[1-(3-aminocyclopentanecarbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone;dihydrochloride
CID 119879435
2-cyclopropyl-1-(4-ethyl-1,4-diazepan-1-yl)ethanone
CID 91255593

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride (CID 120596615) is 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride is CCN1CCN(C(=O)CC2CCN(C(=O)CC(CN)OC)CC2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
The InChIKey is XMKZUBHVYBPPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.2ClH/c1-3-20-8-10-22(11-9-20)17(23)12-15-4-6-21(7-5-15)18(24)13-16(14-19)25-2;;/h15-16H,3-14,19H2,1-2H3;2*1H.
What are the key properties of 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride?
4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxybutan-1-one;dihydrochloride is sourced from PubChem (CID 120596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).