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

C18H27N5O — CID 169374690

IUPAC5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCOc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C18H27N5O/c1-2-3-12-24-15-9-7-8-14(13-15)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9,13H,2-6,10-12H2,1H3,(H4,19,20,21,22)
InChIKeyFINXYOYVVPRKJV-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.98
Rot. Bonds5

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

5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374690) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374690
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCCCOc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C18H27N5O/c1-2-3-12-24-15-9-7-8-14(13-15)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9,13H,2-6,10-12H2,1H3,(H4,19,20,21,22)
InChIKeyFINXYOYVVPRKJV-UHFFFAOYSA-N
XLogP2.98
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374590
5-(4-propoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377453
5-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374987
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377370
5-[3-(2-ethyltetrazol-5-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374248
5-[4-(phenoxymethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377913
5-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378203
[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 169375273
5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374677
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
[5-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]furan-2-yl]methanol
CID 169376265

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374690) is 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCCCOc1cccc(N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is FINXYOYVVPRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-2-3-12-24-15-9-7-8-14(13-15)23-17(20)21-16(19)22-18(23)10-5-4-6-11-18/h7-9,13H,2-6,10-12H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 329.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).