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

C18H27ClN6 — CID 169375995

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

5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375995) has the molecular formula C18H27ClN6 and a molecular weight of 362.91 g/mol. Its IUPAC name is 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169375995
• Molecular Formula: C18H27ClN6
• Molecular Weight: 362.91 g/mol
• Exact Mass: 362.20
• IUPAC Name: 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: CCN(CC)c1c(Cl)cccc1N1C(N)=NC(N)=NC12CCCCC2
• InChI: InChI=1S/C18H27ClN6/c1-3-24(4-2)15-13(19)9-8-10-14(15)25-17(21)22-16(20)23-18(25)11-6-5-7-12-18/h8-10H,3-7,11-12H2,1-2H3,(H4,20,21,22,23)
• InChIKey: BUQMXWOIQUMGSA-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.91
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375995) is 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCN(CC)c1c(Cl)cccc1N1C(N)=NC(N)=NC12CCCCC2.

What is the InChIKey of 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is BUQMXWOIQUMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6/c1-3-24(4-2)15-13(19)9-8-10-14(15)25-17(21)22-16(20)23-18(25)11-6-5-7-12-18/h8-10H,3-7,11-12H2,1-2H3,(H4,20,21,22,23).

What are the key properties of 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 362.91 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-(diethylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).