ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate

C17H26N2O2 — CID 65422298

IUPACethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
SMILESCCOC(=O)CC(C)(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)14-17(2,15-8-6-5-7-9-15)19-12-10-18(3)11-13-19/h5-9H,4,10-14H2,1-3H3
InChIKeyCJJYPCWGQQOPER-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.10
Rot. Bonds5

About ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate

ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate (PubChem CID 65422298) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
PubChem CID65422298
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate
SMILESCCOC(=O)CC(C)(c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)14-17(2,15-8-6-5-7-9-15)19-12-10-18(3)11-13-19/h5-9H,4,10-14H2,1-3H3
InChIKeyCJJYPCWGQQOPER-UHFFFAOYSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64527625
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
ethyl 3-(3-chlorophenyl)-3-piperidin-1-ylbutanoate
CID 64540117
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpropanoate
CID 59570548
ethyl 4-methoxy-3-phenyl-3-pyrrolidin-1-ylbutanoate
CID 103466113
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
N-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylpropyl]benzenesulfonamide
CID 2314613
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
1-(1,1-diphenylethyl)-4,7-dimethyl-1,4,7-triazonane
CID 149041478
ethyl 3-(2,5-dichlorophenyl)-3-pyrrolidin-1-ylbutanoate
CID 64540295
ethyl 3-(methoxymethyl)-3-(4-methylpiperazin-1-yl)pentanoate
CID 65421649

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate?
The IUPAC name of ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate (CID 65422298) is ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate.
What is the SMILES notation for ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate?
The canonical SMILES for ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate is CCOC(=O)CC(C)(c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate?
The InChIKey is CJJYPCWGQQOPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-16(20)14-17(2,15-8-6-5-7-9-15)19-12-10-18(3)11-13-19/h5-9H,4,10-14H2,1-3H3.
What are the key properties of ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate?
ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate has a molecular weight of 290.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylpiperazin-1-yl)-3-phenylbutanoate is sourced from PubChem (CID 65422298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).