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

C23H28ClN3O2 — CID 53197685

IUPAC4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-3-29-18-7-4-16(5-8-18)20-15-21(19-14-17(24)6-9-22(19)28)26-23(25-20)10-12-27(2)13-11-23/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3
InChIKeyMOYMXBJHIAOKKU-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.39
Rot. Bonds4

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

4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197685) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197685
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-3-29-18-7-4-16(5-8-18)20-15-21(19-14-17(24)6-9-22(19)28)26-23(25-20)10-12-27(2)13-11-23/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3
InChIKeyMOYMXBJHIAOKKU-UHFFFAOYSA-N
XLogP4.39
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197685) is 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is CCOc1ccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is MOYMXBJHIAOKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-29-18-7-4-16(5-8-18)20-15-21(19-14-17(24)6-9-22(19)28)26-23(25-20)10-12-27(2)13-11-23/h4-9,14,21,26,28H,3,10-13,15H2,1-2H3.
What are the key properties of 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 413.95 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).