butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate

C18H33N3O2 — CID 58136062

IUPACbutyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCCCOC(=O)CN1C2CCC1CC(N1CCN(C)CC1)C2
InChIInChI=1S/C18H33N3O2/c1-3-4-11-23-18(22)14-21-15-5-6-16(21)13-17(12-15)20-9-7-19(2)8-10-20/h15-17H,3-14H2,1-2H3
InChIKeyROAGZJJLSZRJDV-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.57
Rot. Bonds6

About butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate

butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate (PubChem CID 58136062) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
PubChem CID58136062
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Namebutyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
SMILESCCCCOC(=O)CN1C2CCC1CC(N1CCN(C)CC1)C2
InChIInChI=1S/C18H33N3O2/c1-3-4-11-23-18(22)14-21-15-5-6-16(21)13-17(12-15)20-9-7-19(2)8-10-20/h15-17H,3-14H2,1-2H3
InChIKeyROAGZJJLSZRJDV-UHFFFAOYSA-N
XLogP1.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate with MolForge

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Related Compounds

2-morpholin-4-ylethyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 58135857
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
3-piperidin-1-ylpropyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetate
CID 58136099
butyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)acetate
CID 55159559
3-(dimethylamino)propyl 2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
CID 58135977
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate
CID 58136032
ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 54502830
2-(dimethylamino)ethyl 2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]acetate
CID 58136141
butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The IUPAC name of butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate (CID 58136062) is butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate.
What is the SMILES notation for butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The canonical SMILES for butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate is CCCCOC(=O)CN1C2CCC1CC(N1CCN(C)CC1)C2.
What is the InChIKey of butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
The InChIKey is ROAGZJJLSZRJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-4-11-23-18(22)14-21-15-5-6-16(21)13-17(12-15)20-9-7-19(2)8-10-20/h15-17H,3-14H2,1-2H3.
What are the key properties of butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate?
butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate has a molecular weight of 323.48 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate is sourced from PubChem (CID 58136062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).