1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

C17H25N3 — CID 118548988

IUPAC1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C2C=CC(CN3CCNCC3)=CC2)CN=C1
InChIInChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10-11,16-18H,5-9,12-13H2,1H3
InChIKeyOARZDTUNUJADLB-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.04
Rot. Bonds3

About 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine

1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (PubChem CID 118548988) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
PubChem CID118548988
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
SMILESCC1=CC(C2C=CC(CN3CCNCC3)=CC2)CN=C1
InChIInChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10-11,16-18H,5-9,12-13H2,1H3
InChIKeyOARZDTUNUJADLB-UHFFFAOYSA-N
XLogP2.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The IUPAC name of 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine (CID 118548988) is 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine.
What is the SMILES notation for 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The canonical SMILES for 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is CC1=CC(C2C=CC(CN3CCNCC3)=CC2)CN=C1.
What is the InChIKey of 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
The InChIKey is OARZDTUNUJADLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-14-10-17(12-19-11-14)16-4-2-15(3-5-16)13-20-8-6-18-7-9-20/h2-4,10-11,16-18H,5-9,12-13H2,1H3.
What are the key properties of 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine?
1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine has a molecular weight of 271.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-methyl-2,3-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]methyl]piperazine is sourced from PubChem (CID 118548988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).