ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate

C16H31N3O2 — CID 118534908

IUPACethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-21-15(20)16(2)5-7-18(8-6-16)13-14-19-11-9-17(3)10-12-19/h4-14H2,1-3H3
InChIKeyKVEDCWZGAPAQFL-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.90
Rot. Bonds5

About ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate

ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate (PubChem CID 118534908) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
PubChem CID118534908
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nameethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C)CCN(CCN2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2/c1-4-21-15(20)16(2)5-7-18(8-6-16)13-14-19-11-9-17(3)10-12-19/h4-14H2,1-3H3
InChIKeyKVEDCWZGAPAQFL-UHFFFAOYSA-N
XLogP0.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (3S)-3-methylazepane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate (CID 118534908) is ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate is CCOC(=O)C1(C)CCN(CCN2CCN(C)CC2)CC1.
What is the InChIKey of ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate?
The InChIKey is KVEDCWZGAPAQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-21-15(20)16(2)5-7-18(8-6-16)13-14-19-11-9-17(3)10-12-19/h4-14H2,1-3H3.
What are the key properties of ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate?
ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 118534908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).