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

C25H32ClN3O2 — CID 6624625

IUPAC4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-4-31-20-8-5-18(6-9-20)22-16-23(21-15-19(26)7-10-24(21)30)28-25(27-22)11-13-29(14-12-25)17(2)3/h5-10,15,17,23,28,30H,4,11-14,16H2,1-3H3
InChIKeyAJKMRFMDBKNIBU-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.17
Rot. Bonds5

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

4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 6624625) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID6624625
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C25H32ClN3O2/c1-4-31-20-8-5-18(6-9-20)22-16-23(21-15-19(26)7-10-24(21)30)28-25(27-22)11-13-29(14-12-25)17(2)3/h5-10,15,17,23,28,30H,4,11-14,16H2,1-3H3
InChIKeyAJKMRFMDBKNIBU-UHFFFAOYSA-N
XLogP5.17
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.17
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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 6624625) is 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is CCOc1ccc(C2=NC3(CCN(C(C)C)CC3)NC(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is AJKMRFMDBKNIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-4-31-20-8-5-18(6-9-20)22-16-23(21-15-19(26)7-10-24(21)30)28-25(27-22)11-13-29(14-12-25)17(2)3/h5-10,15,17,23,28,30H,4,11-14,16H2,1-3H3.
What are the key properties of 4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-chloro-2-[4-(4-ethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 442.00 g/mol, XLogP of 5.17, 5 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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 6624625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).