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

C23H28ClN3O2 — CID 135633579

IUPAC4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1cc(Cl)ccc1O)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C23H28ClN3O2/c1-3-27-12-10-23(11-13-27)25-20(16-4-7-18(29-2)8-5-16)15-21(26-23)19-14-17(24)6-9-22(19)28/h4-9,14,20,25,28H,3,10-13,15H2,1-2H3
InChIKeyLWJJPQPHSXMDHD-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.39
Rot. Bonds4

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

4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol (PubChem CID 135633579) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
PubChem CID135633579
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
SMILESCCN1CCC2(CC1)N=C(c1cc(Cl)ccc1O)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C23H28ClN3O2/c1-3-27-12-10-23(11-13-27)25-20(16-4-7-18(29-2)8-5-16)15-21(26-23)19-14-17(24)6-9-22(19)28/h4-9,14,20,25,28H,3,10-13,15H2,1-2H3
InChIKeyLWJJPQPHSXMDHD-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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The IUPAC name of 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol (CID 135633579) is 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol.
What is the SMILES notation for 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The canonical SMILES for 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol is CCN1CCC2(CC1)N=C(c1cc(Cl)ccc1O)CC(c1ccc(OC)cc1)N2.
What is the InChIKey of 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The InChIKey is LWJJPQPHSXMDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-27-12-10-23(11-13-27)25-20(16-4-7-18(29-2)8-5-16)15-21(26-23)19-14-17(24)6-9-22(19)28/h4-9,14,20,25,28H,3,10-13,15H2,1-2H3.
What are the key properties of 4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-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-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol is sourced from PubChem (CID 135633579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).