5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C18H27N5O3 — CID 134138520

IUPAC5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc(C)cc(OCCCON2C(N)=NC(N)=NC23CCOCC3)c1
InChIInChI=1S/C18H27N5O3/c1-13-10-14(2)12-15(11-13)25-6-3-7-26-23-17(20)21-16(19)22-18(23)4-8-24-9-5-18/h10-12H,3-9H2,1-2H3,(H4,19,20,21,22)
InChIKeyZOMOIHMYXFGCMY-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.46
Rot. Bonds6

About 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 134138520) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID134138520
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1cc(C)cc(OCCCON2C(N)=NC(N)=NC23CCOCC3)c1
InChIInChI=1S/C18H27N5O3/c1-13-10-14(2)12-15(11-13)25-6-3-7-26-23-17(20)21-16(19)22-18(23)4-8-24-9-5-18/h10-12H,3-9H2,1-2H3,(H4,19,20,21,22)
InChIKeyZOMOIHMYXFGCMY-UHFFFAOYSA-N
XLogP1.46
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 134138520) is 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1cc(C)cc(OCCCON2C(N)=NC(N)=NC23CCOCC3)c1.
What is the InChIKey of 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is ZOMOIHMYXFGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-13-10-14(2)12-15(11-13)25-6-3-7-26-23-17(20)21-16(19)22-18(23)4-8-24-9-5-18/h10-12H,3-9H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 361.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethylphenoxy)propoxy]-9-oxa-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 134138520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).