(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C20H22N6O3 — CID 6877513

IUPAC(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESCc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1
InChIInChI=1S/C20H22N6O3/c1-15-5-6-18(29-15)8-21-22-19(16-3-2-4-17(7-16)26(27)28)20-9-23-12-24(10-20)14-25(11-20)13-23/h2-8H,9-14H2,1H3/b21-8+,22-19-
InChIKeyJRISZVIHADHYDE-VNQVNTLBSA-N
MW394.44 g/mol
LogP2.13
Rot. Bonds5

About (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 6877513) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound Name(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID6877513
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESCc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1
InChIInChI=1S/C20H22N6O3/c1-15-5-6-18(29-15)8-21-22-19(16-3-2-4-17(7-16)26(27)28)20-9-23-12-24(10-20)14-25(11-20)13-23/h2-8H,9-14H2,1H3/b21-8+,22-19-
InChIKeyJRISZVIHADHYDE-VNQVNTLBSA-N
XLogP2.13
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-(2-bromophenyl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 6877523
[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazine
CID 835463
(3Z)-3-[(E)-[(3-nitrophenyl)-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]-1H-indol-2-one
CID 135820583
N-[(2,6-dichlorophenyl)methylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
CID 1379573
2-methoxy-6-[(E)-[(E)-[phenyl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methylidene]hydrazinylidene]methyl]phenol
CID 135851468
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
2-[(Z)-(5-methylfuran-2-yl)methylideneamino]guanidine
CID 71670100
N-[(3-nitrophenyl)methylideneamino]propan-2-imine
CID 778583
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 6877513) is (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is Cc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1.
What is the InChIKey of (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is JRISZVIHADHYDE-VNQVNTLBSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-15-5-6-18(29-15)8-21-22-19(16-3-2-4-17(7-16)26(27)28)20-9-23-12-24(10-20)14-25(11-20)13-23/h2-8H,9-14H2,1H3/b21-8+,22-19-.
What are the key properties of (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
(E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 394.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-1-(3-nitrophenyl)-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 6877513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).