2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol

C21H23N5O — CID 171138102

IUPAC2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
SMILESOc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H23N5O/c27-19-9-5-4-8-18(19)10-22-23-20(17-6-2-1-3-7-17)21-11-24-14-25(12-21)16-26(13-21)15-24/h1-10,27H,11-16H2
InChIKeyHFDYODJRAXLSDH-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.02
Rot. Bonds4

About 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol

2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol (PubChem CID 171138102) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
PubChem CID171138102
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
SMILESOc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C21H23N5O/c27-19-9-5-4-8-18(19)10-22-23-20(17-6-2-1-3-7-17)21-11-24-14-25(12-21)16-26(13-21)15-24/h1-10,27H,11-16H2
InChIKeyHFDYODJRAXLSDH-UHFFFAOYSA-N
XLogP2.02
TPSA54.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol (CID 171138102) is 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol is Oc1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol?
The InChIKey is HFDYODJRAXLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c27-19-9-5-4-8-18(19)10-22-23-20(17-6-2-1-3-7-17)21-11-24-14-25(12-21)16-26(13-21)15-24/h1-10,27H,11-16H2.
What are the key properties of 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol?
2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol has a molecular weight of 361.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 171138102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).