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

C22H26BrN3O — CID 53197704

IUPAC4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C22H26BrN3O/c1-15-3-5-16(6-4-15)19-14-20(18-13-17(23)7-8-21(18)27)25-22(24-19)9-11-26(2)12-10-22/h3-8,13,20,25,27H,9-12,14H2,1-2H3
InChIKeyIEYMMXJTHXCUSN-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.41
Rot. Bonds2

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

4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197704) has the molecular formula C22H26BrN3O and a molecular weight of 428.37 g/mol. Its IUPAC name is 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197704
Molecular FormulaC22H26BrN3O
Molecular Weight428.37 g/mol
Exact Mass427.13
IUPAC Name4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C22H26BrN3O/c1-15-3-5-16(6-4-15)19-14-20(18-13-17(23)7-8-21(18)27)25-22(24-19)9-11-26(2)12-10-22/h3-8,13,20,25,27H,9-12,14H2,1-2H3
InChIKeyIEYMMXJTHXCUSN-UHFFFAOYSA-N
XLogP4.41
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.41
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-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197704) is 4-bromo-2-[9-methyl-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-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is Cc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is IEYMMXJTHXCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O/c1-15-3-5-16(6-4-15)19-14-20(18-13-17(23)7-8-21(18)27)25-22(24-19)9-11-26(2)12-10-22/h3-8,13,20,25,27H,9-12,14H2,1-2H3.
What are the key properties of 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 428.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).