ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate

C33H60N6O6 — CID 159626806

IUPACethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
SMILESCCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.CCOC(=O)CN1CCC(N2CCNCC2)CC1.O.O
InChIInChI=1S/C20H31N3O2.C13H25N3O2.2H2O/c1-2-25-20(24)17-21-10-8-19(9-11-21)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18;1-2-18-13(17)11-15-7-3-12(4-8-15)16-9-5-14-6-10-16;;/h3-7,19H,2,8-17H2,1H3;12,14H,2-11H2,1H3;2*1H2
InChIKeySUIUOEYHLLRZBA-UHFFFAOYSA-N
MW636.88 g/mol
LogP0.10
Rot. Bonds10

About ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate

ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate (PubChem CID 159626806) has the molecular formula C33H60N6O6 and a molecular weight of 636.88 g/mol. Its IUPAC name is ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate.

Molecular Properties

Compound Nameethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
PubChem CID159626806
Molecular FormulaC33H60N6O6
Molecular Weight636.88 g/mol
Exact Mass636.46
IUPAC Nameethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
SMILESCCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.CCOC(=O)CN1CCC(N2CCNCC2)CC1.O.O
InChIInChI=1S/C20H31N3O2.C13H25N3O2.2H2O/c1-2-25-20(24)17-21-10-8-19(9-11-21)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18;1-2-18-13(17)11-15-7-3-12(4-8-15)16-9-5-14-6-10-16;;/h3-7,19H,2,8-17H2,1H3;12,14H,2-11H2,1H3;2*1H2
InChIKeySUIUOEYHLLRZBA-UHFFFAOYSA-N
XLogP0.10
TPSA143.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.88
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate with MolForge

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Related Compounds

ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419
(2S)-4-(1-benzylpiperidin-4-yl)piperazine-2-carboxylic acid
CID 95556952
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
methyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate
CID 90717015
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
2-(4-benzylpiperazin-1-yl)-N-methyl-N-piperidin-4-ylacetamide
CID 119441700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate?
The IUPAC name of ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate (CID 159626806) is ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate.
What is the SMILES notation for ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate?
The canonical SMILES for ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate is CCOC(=O)CN1CCC(N2CCN(Cc3ccccc3)CC2)CC1.CCOC(=O)CN1CCC(N2CCNCC2)CC1.O.O.
What is the InChIKey of ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate?
The InChIKey is SUIUOEYHLLRZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.C13H25N3O2.2H2O/c1-2-25-20(24)17-21-10-8-19(9-11-21)23-14-12-22(13-15-23)16-18-6-4-3-5-7-18;1-2-18-13(17)11-15-7-3-12(4-8-15)16-9-5-14-6-10-16;;/h3-7,19H,2,8-17H2,1H3;12,14H,2-11H2,1H3;2*1H2.
What are the key properties of ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate?
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate has a molecular weight of 636.88 g/mol, XLogP of 0.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate is sourced from PubChem (CID 159626806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).