diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate

C17H32N2O4 — CID 10496536

IUPACdiethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCN1CCN(C)CC1)C(=O)OCC
InChIInChI=1S/C17H32N2O4/c1-5-22-15(20)17(3,16(21)23-6-2)9-7-8-10-19-13-11-18(4)12-14-19/h5-14H2,1-4H3
InChIKeySEYLBRBJKTUSNO-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.54
Rot. Bonds9

About diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate

diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate (PubChem CID 10496536) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
PubChem CID10496536
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Namediethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCN1CCN(C)CC1)C(=O)OCC
InChIInChI=1S/C17H32N2O4/c1-5-22-15(20)17(3,16(21)23-6-2)9-7-8-10-19-13-11-18(4)12-14-19/h5-14H2,1-4H3
InChIKeySEYLBRBJKTUSNO-UHFFFAOYSA-N
XLogP1.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
N'-hydroxy-2,2-dimethyl-6-(4-methylpiperazin-1-yl)hexanimidamide
CID 106710684
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
ethyl 2-amino-6-(3,4-dimethylpyrrolidin-1-yl)-2-methylhexanoate
CID 79184776
ethyl (2S)-2-acetyl-2-methylhexanoate
CID 10679537
N-butyl-3,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)butyl]butanamide
CID 58848104
ethyl 2-amino-2-methyl-5-(3,3,4-trimethylpiperazin-1-yl)pentanoate
CID 63633515
ethane;ethyl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 156869233
ethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propanoate
CID 58135874
2,2-dimethyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 65256580
1-(5-ethoxypentyl)-4-methylpiperazine
CID 155702550
ethyl 4-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118534908

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate (CID 10496536) is diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate is CCOC(=O)C(C)(CCCCN1CCN(C)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
The InChIKey is SEYLBRBJKTUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-5-22-15(20)17(3,16(21)23-6-2)9-7-8-10-19-13-11-18(4)12-14-19/h5-14H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate?
diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate has a molecular weight of 328.45 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate is sourced from PubChem (CID 10496536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).