8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine

C22H35N5 — CID 137179972

IUPAC8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine
SMILESC=C(C1CCCN(CC2=CC=CCC2)C1)N1CCC2(CC1)CN/C(=N\C)N2
InChIInChI=1S/C22H35N5/c1-18(27-13-10-22(11-14-27)17-24-21(23-2)25-22)20-9-6-12-26(16-20)15-19-7-4-3-5-8-19/h3-4,7,20H,1,5-6,8-17H2,2H3,(H2,23,24,25)
InChIKeyDWWQZYAGNWSYMA-UHFFFAOYSA-N
MW369.56 g/mol
LogP2.50
Rot. Bonds4

About 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine

8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine (PubChem CID 137179972) has the molecular formula C22H35N5 and a molecular weight of 369.56 g/mol. Its IUPAC name is 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine
PubChem CID137179972
Molecular FormulaC22H35N5
Molecular Weight369.56 g/mol
Exact Mass369.29
IUPAC Name8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine
SMILESC=C(C1CCCN(CC2=CC=CCC2)C1)N1CCC2(CC1)CN/C(=N\C)N2
InChIInChI=1S/C22H35N5/c1-18(27-13-10-22(11-14-27)17-24-21(23-2)25-22)20-9-6-12-26(16-20)15-19-7-4-3-5-8-19/h3-4,7,20H,1,5-6,8-17H2,2H3,(H2,23,24,25)
InChIKeyDWWQZYAGNWSYMA-UHFFFAOYSA-N
XLogP2.50
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine?
The IUPAC name of 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine (CID 137179972) is 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine.
What is the SMILES notation for 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine?
The canonical SMILES for 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine is C=C(C1CCCN(CC2=CC=CCC2)C1)N1CCC2(CC1)CN/C(=N\C)N2.
What is the InChIKey of 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine?
The InChIKey is DWWQZYAGNWSYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5/c1-18(27-13-10-22(11-14-27)17-24-21(23-2)25-22)20-9-6-12-26(16-20)15-19-7-4-3-5-8-19/h3-4,7,20H,1,5-6,8-17H2,2H3,(H2,23,24,25).
What are the key properties of 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine?
8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine has a molecular weight of 369.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[1-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-3-yl]ethenyl]-N-methyl-1,3,8-triazaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137179972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).