4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C23H28BrN3O — CID 53197705

IUPAC4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(C)cc1)CC(c1cc(Br)ccc1O)N2
InChIInChI=1S/C23H28BrN3O/c1-3-27-12-10-23(11-13-27)25-20(17-6-4-16(2)5-7-17)15-21(26-23)19-14-18(24)8-9-22(19)28/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3
InChIKeyRGKXEYCJQYVAHQ-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.80
Rot. Bonds3

About 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197705) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197705
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1ccc(C)cc1)CC(c1cc(Br)ccc1O)N2
InChIInChI=1S/C23H28BrN3O/c1-3-27-12-10-23(11-13-27)25-20(17-6-4-16(2)5-7-17)15-21(26-23)19-14-18(24)8-9-22(19)28/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3
InChIKeyRGKXEYCJQYVAHQ-UHFFFAOYSA-N
XLogP4.80
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197705) is 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is CCN1CCC2(CC1)N=C(c1ccc(C)cc1)CC(c1cc(Br)ccc1O)N2.
What is the InChIKey of 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is RGKXEYCJQYVAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-3-27-12-10-23(11-13-27)25-20(17-6-4-16(2)5-7-17)15-21(26-23)19-14-18(24)8-9-22(19)28/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3.
What are the key properties of 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 442.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[9-ethyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).