5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H27N5O2 — CID 44522957

IUPAC5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(OCCCOc2cccc3ccccc23)C(N)=N1
InChIInChI=1S/C21H27N5O2/c22-19-24-20(23)26(21(25-19)12-4-1-5-13-21)28-15-7-14-27-18-11-6-9-16-8-2-3-10-17(16)18/h2-3,6,8-11H,1,4-5,7,12-15H2,(H4,22,23,24,25)
InChIKeyVIHSCXXBYJZWFJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds6

About 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 44522957) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID44522957
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(OCCCOc2cccc3ccccc23)C(N)=N1
InChIInChI=1S/C21H27N5O2/c22-19-24-20(23)26(21(25-19)12-4-1-5-13-21)28-15-7-14-27-18-11-6-9-16-8-2-3-10-17(16)18/h2-3,6,8-11H,1,4-5,7,12-15H2,(H4,22,23,24,25)
InChIKeyVIHSCXXBYJZWFJ-UHFFFAOYSA-N
XLogP3.15
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 44522957) is 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(OCCCOc2cccc3ccccc23)C(N)=N1.
What is the InChIKey of 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is VIHSCXXBYJZWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-19-24-20(23)26(21(25-19)12-4-1-5-13-21)28-15-7-14-27-18-11-6-9-16-8-2-3-10-17(16)18/h2-3,6,8-11H,1,4-5,7,12-15H2,(H4,22,23,24,25).
What are the key properties of 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 381.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-naphthalen-1-yloxypropoxy)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 44522957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).