(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride

C20H40Cl2N4O4 — CID 174395615

IUPAC(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride
SMILESCCOC1CCN(C(=O)N2CCN(C3CCNCC3)CC2)CC1.COC(C)=O.Cl.Cl
InChIInChI=1S/C17H32N4O2.C3H6O2.2ClH/c1-2-23-16-5-9-20(10-6-16)17(22)21-13-11-19(12-14-21)15-3-7-18-8-4-15;1-3(4)5-2;;/h15-16,18H,2-14H2,1H3;1-2H3;2*1H
InChIKeyBENLNMYFHYIZPI-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.00
Rot. Bonds3

About (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride

(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride (PubChem CID 174395615) has the molecular formula C20H40Cl2N4O4 and a molecular weight of 471.47 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride
PubChem CID174395615
Molecular FormulaC20H40Cl2N4O4
Molecular Weight471.47 g/mol
Exact Mass470.24
IUPAC Name(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride
SMILESCCOC1CCN(C(=O)N2CCN(C3CCNCC3)CC2)CC1.COC(C)=O.Cl.Cl
InChIInChI=1S/C17H32N4O2.C3H6O2.2ClH/c1-2-23-16-5-9-20(10-6-16)17(22)21-13-11-19(12-14-21)15-3-7-18-8-4-15;1-3(4)5-2;;/h15-16,18H,2-14H2,1H3;1-2H3;2*1H
InChIKeyBENLNMYFHYIZPI-UHFFFAOYSA-N
XLogP2.00
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
CID 67598531
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CID 145305613
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;propan-1-amine
CID 142549044
2-(1-piperidin-4-ylpiperidin-4-yl)oxyacetic acid
CID 68693446
N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]acetamide
CID 102736375
(4-cyclopentylpiperazin-1-yl)-piperazin-1-ylmethanone
CID 55063692
[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]piperidin-1-yl] acetate;dihydrochloride
CID 174395143
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
2-[1-(4-ethoxypiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617036
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
methyl 2-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]anilino]acetate
CID 67762871
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190

Frequently Asked Questions

What is the IUPAC name of (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride?
The IUPAC name of (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride (CID 174395615) is (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride is CCOC1CCN(C(=O)N2CCN(C3CCNCC3)CC2)CC1.COC(C)=O.Cl.Cl.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride?
The InChIKey is BENLNMYFHYIZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.C3H6O2.2ClH/c1-2-23-16-5-9-20(10-6-16)17(22)21-13-11-19(12-14-21)15-3-7-18-8-4-15;1-3(4)5-2;;/h15-16,18H,2-14H2,1H3;1-2H3;2*1H.
What are the key properties of (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride?
(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride is sourced from PubChem (CID 174395615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).