tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine

C22H37N3O2 — CID 174747140

IUPACtert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
SMILESCC(C)(C)OC=O.Cc1c(CN2CCNCC2)cccc1N1CCCCC1
InChIInChI=1S/C17H27N3.C5H10O2/c1-15-16(14-19-12-8-18-9-13-19)6-5-7-17(15)20-10-3-2-4-11-20;1-5(2,3)7-4-6/h5-7,18H,2-4,8-14H2,1H3;4H,1-3H3
InChIKeyJCVHZPHLESPJHB-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine

tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine (PubChem CID 174747140) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Nametert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
PubChem CID174747140
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Nametert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
SMILESCC(C)(C)OC=O.Cc1c(CN2CCNCC2)cccc1N1CCCCC1
InChIInChI=1S/C17H27N3.C5H10O2/c1-15-16(14-19-12-8-18-9-13-19)6-5-7-17(15)20-10-3-2-4-11-20;1-5(2,3)7-4-6/h5-7,18H,2-4,8-14H2,1H3;4H,1-3H3
InChIKeyJCVHZPHLESPJHB-UHFFFAOYSA-N
XLogP3.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine?
The IUPAC name of tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine (CID 174747140) is tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine.
What is the SMILES notation for tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine?
The canonical SMILES for tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine is CC(C)(C)OC=O.Cc1c(CN2CCNCC2)cccc1N1CCCCC1.
What is the InChIKey of tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine?
The InChIKey is JCVHZPHLESPJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.C5H10O2/c1-15-16(14-19-12-8-18-9-13-19)6-5-7-17(15)20-10-3-2-4-11-20;1-5(2,3)7-4-6/h5-7,18H,2-4,8-14H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine?
tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine has a molecular weight of 375.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine is sourced from PubChem (CID 174747140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).