5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H30N6 — CID 169374226

IUPAC5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2CN2CCCCC2)C(N)=N1
InChIInChI=1S/C20H30N6/c21-18-23-19(22)26(20(24-18)11-5-1-6-12-20)17-10-4-3-9-16(17)15-25-13-7-2-8-14-25/h3-4,9-10H,1-2,5-8,11-15H2,(H4,21,22,23,24)
InChIKeyATROAOAYGIMUJJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.78
Rot. Bonds3

About 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374226) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374226
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2CN2CCCCC2)C(N)=N1
InChIInChI=1S/C20H30N6/c21-18-23-19(22)26(20(24-18)11-5-1-6-12-20)17-10-4-3-9-16(17)15-25-13-7-2-8-14-25/h3-4,9-10H,1-2,5-8,11-15H2,(H4,21,22,23,24)
InChIKeyATROAOAYGIMUJJ-UHFFFAOYSA-N
XLogP2.78
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374226) is 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccccc2CN2CCCCC2)C(N)=N1.
What is the InChIKey of 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is ATROAOAYGIMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c21-18-23-19(22)26(20(24-18)11-5-1-6-12-20)17-10-4-3-9-16(17)15-25-13-7-2-8-14-25/h3-4,9-10H,1-2,5-8,11-15H2,(H4,21,22,23,24).
What are the key properties of 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(piperidin-1-ylmethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).