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

C18H27N5O — CID 2267126

IUPAC4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCCCCOc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1
InChIInChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23)
InChIKeyXNMRIEZMIYTDHV-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.21
Rot. Bonds5

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

4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (PubChem CID 2267126) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
PubChem CID2267126
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCCCCOc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1
InChIInChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23)
InChIKeyXNMRIEZMIYTDHV-UHFFFAOYSA-N
XLogP3.21
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (CID 2267126) is 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is CCCCOc1ccc(NC2=NC3(CCCCC3)N=C(N)N2)cc1.
What is the InChIKey of 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The InChIKey is XNMRIEZMIYTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-2-3-13-24-15-9-7-14(8-10-15)20-17-21-16(19)22-18(23-17)11-5-4-6-12-18/h7-10H,2-6,11-13H2,1H3,(H4,19,20,21,22,23).
What are the key properties of 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine has a molecular weight of 329.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is sourced from PubChem (CID 2267126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).