tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate

C22H32N2O2 — CID 134949829

IUPACtert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate
SMILESCCC1=C(CC)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H32N2O2/c1-6-16-17(7-2)20(19-11-9-8-10-18(16)19)23-12-14-24(15-13-23)21(25)26-22(3,4)5/h8-11,20H,6-7,12-15H2,1-5H3
InChIKeyGJRHOTRLTXDKMD-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.87
Rot. Bonds3

About tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate

tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate (PubChem CID 134949829) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate
PubChem CID134949829
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Nametert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate
SMILESCCC1=C(CC)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H32N2O2/c1-6-16-17(7-2)20(19-11-9-8-10-18(16)19)23-12-14-24(15-13-23)21(25)26-22(3,4)5/h8-11,20H,6-7,12-15H2,1-5H3
InChIKeyGJRHOTRLTXDKMD-UHFFFAOYSA-N
XLogP4.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate (CID 134949829) is tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate is CCC1=C(CC)C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate?
The InChIKey is GJRHOTRLTXDKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-6-16-17(7-2)20(19-11-9-8-10-18(16)19)23-12-14-24(15-13-23)21(25)26-22(3,4)5/h8-11,20H,6-7,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-diethyl-1H-inden-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 134949829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).