tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate

C16H32N4O2 — CID 146258247

IUPACtert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate
SMILESCN1CCNCC1CC1CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)20-9-8-19(5)14(12-20)10-13-11-17-6-7-18(13)4/h13-14,17H,6-12H2,1-5H3
InChIKeyFXCYSSGUBRKZLM-UHFFFAOYSA-N
MW312.46 g/mol
LogP0.83
Rot. Bonds2

About tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 146258247) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID146258247
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate
SMILESCN1CCNCC1CC1CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)20-9-8-19(5)14(12-20)10-13-11-17-6-7-18(13)4/h13-14,17H,6-12H2,1-5H3
InChIKeyFXCYSSGUBRKZLM-UHFFFAOYSA-N
XLogP0.83
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate (CID 146258247) is tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate is CN1CCNCC1CC1CN(C(=O)OC(C)(C)C)CCN1C.
What is the InChIKey of tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is FXCYSSGUBRKZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)20-9-8-19(5)14(12-20)10-13-11-17-6-7-18(13)4/h13-14,17H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[(1-methylpiperazin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146258247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).