(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine

C22H23N5O2 — CID 6518445

IUPAC(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine
SMILESO=[N+]([O-])c1ccc(/C=N\N=C2/C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1
InChIInChI=1S/C22H23N5O2/c28-27(29)20-8-6-17(7-9-20)12-23-24-21-18-13-25-10-11-26(14-18)16-22(21,15-25)19-4-2-1-3-5-19/h1-9,12,18H,10-11,13-16H2/b23-12-,24-21+
InChIKeyOEXJBAQWVNOELX-IIPMIHBHSA-N
MW389.46 g/mol
LogP2.57
Rot. Bonds4

About (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine

(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine (PubChem CID 6518445) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine.

Molecular Properties

Compound Name(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine
PubChem CID6518445
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine
SMILESO=[N+]([O-])c1ccc(/C=N\N=C2/C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1
InChIInChI=1S/C22H23N5O2/c28-27(29)20-8-6-17(7-9-20)12-23-24-21-18-13-25-10-11-26(14-18)16-22(21,15-25)19-4-2-1-3-5-19/h1-9,12,18H,10-11,13-16H2/b23-12-,24-21+
InChIKeyOEXJBAQWVNOELX-IIPMIHBHSA-N
XLogP2.57
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(3Z)-3-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135603924
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
CID 9113913
1-(4-nitrophenyl)-3,6-diazatricyclo[4.3.1.13,8]undecane
CID 623472
(2E)-5-methyl-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135631928
(2E,5R)-5-methyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135903534
1-[(E)-(4-nitrophenyl)methylideneamino]-5-phenylimidazolidine-2,4-dione
CID 171043524
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
2-[(2E)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135698438
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine?
The IUPAC name of (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine (CID 6518445) is (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine.
What is the SMILES notation for (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine?
The canonical SMILES for (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine is O=[N+]([O-])c1ccc(/C=N\N=C2/C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1.
What is the InChIKey of (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine?
The InChIKey is OEXJBAQWVNOELX-IIPMIHBHSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-27(29)20-8-6-17(7-9-20)12-23-24-21-18-13-25-10-11-26(14-18)16-22(21,15-25)19-4-2-1-3-5-19/h1-9,12,18H,10-11,13-16H2/b23-12-,24-21+.
What are the key properties of (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine?
(Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine has a molecular weight of 389.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-imine is sourced from PubChem (CID 6518445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).