ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate

C17H32N2O2 — CID 65421003

IUPACethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCC(C)(C)CC1
InChIInChI=1S/C17H32N2O2/c1-5-21-15(20)14-17(8-6-16(2,3)7-9-17)19-12-10-18(4)11-13-19/h5-14H2,1-4H3
InChIKeyWYXYYEFNYTVSNG-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate

ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate (PubChem CID 65421003) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
PubChem CID65421003
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nameethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N2CCN(C)CC2)CCC(C)(C)CC1
InChIInChI=1S/C17H32N2O2/c1-5-21-15(20)14-17(8-6-16(2,3)7-9-17)19-12-10-18(4)11-13-19/h5-14H2,1-4H3
InChIKeyWYXYYEFNYTVSNG-UHFFFAOYSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrrolidin-3-yl]acetate
CID 65422517
2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetic acid
CID 65419694
ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
CID 65420784
ethyl 2-(8-pyrrolidin-1-ylspiro[4.5]decan-8-yl)acetate
CID 114820573
ethyl 2-(1-propyl-4-pyrrolidin-1-ylpiperidin-4-yl)acetate
CID 64526459
ethyl 2-(4-morpholin-4-yloxan-4-yl)acetate
CID 64528602
ethyl 2-[4-methyl-4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
CID 58135859
ethyl 2-(4-piperidin-1-yloxan-4-yl)acetate
CID 64539283
ethyl 2-[2-ethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 65421000
ethyl 2-[2-methyl-3-(4-methylpiperazin-1-yl)thian-3-yl]acetate
CID 79951486
ethyl 2-[4,4-dimethyl-1-(methylamino)cyclohexyl]acetate
CID 65236678
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate (CID 65421003) is ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate is CCOC(=O)CC1(N2CCN(C)CC2)CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
The InChIKey is WYXYYEFNYTVSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-21-15(20)14-17(8-6-16(2,3)7-9-17)19-12-10-18(4)11-13-19/h5-14H2,1-4H3.
What are the key properties of ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate?
ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate has a molecular weight of 296.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-dimethyl-1-(4-methylpiperazin-1-yl)cyclohexyl]acetate is sourced from PubChem (CID 65421003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).