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

C20H22ClN5O — CID 169374319

IUPAC5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(Oc3cccc(Cl)c3)cc2)C(N)=N1
InChIInChI=1S/C20H22ClN5O/c21-14-5-4-6-17(13-14)27-16-9-7-15(8-10-16)26-19(23)24-18(22)25-20(26)11-2-1-3-12-20/h4-10,13H,1-3,11-12H2,(H4,22,23,24,25)
InChIKeyWEQULXOZACIWPO-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.24
Rot. Bonds3

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

5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374319) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374319
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(Oc3cccc(Cl)c3)cc2)C(N)=N1
InChIInChI=1S/C20H22ClN5O/c21-14-5-4-6-17(13-14)27-16-9-7-15(8-10-16)26-19(23)24-18(22)25-20(26)11-2-1-3-12-20/h4-10,13H,1-3,11-12H2,(H4,22,23,24,25)
InChIKeyWEQULXOZACIWPO-UHFFFAOYSA-N
XLogP4.24
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374319) is 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(Oc3cccc(Cl)c3)cc2)C(N)=N1.
What is the InChIKey of 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is WEQULXOZACIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-14-5-4-6-17(13-14)27-16-9-7-15(8-10-16)26-19(23)24-18(22)25-20(26)11-2-1-3-12-20/h4-10,13H,1-3,11-12H2,(H4,22,23,24,25).
What are the key properties of 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 383.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).