N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine

C29H25N7O3 — CID 155514574

IUPACN-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIInChI=1S/C29H25N7O3/c37-36(38)23-13-11-22(12-14-23)35-18-21(32-34-35)19-39-24-15-9-20(10-16-24)17-30-33-29-25-5-1-3-7-27(25)31-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,31,33)/b30-17+
InChIKeyHUDWJNHJOKPRKI-OCSSWDANSA-N
MW519.57 g/mol
LogP5.63
Rot. Bonds8

About N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine

N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 155514574) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID155514574
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC NameN-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1
InChIInChI=1S/C29H25N7O3/c37-36(38)23-13-11-22(12-14-23)35-18-21(32-34-35)19-39-24-15-9-20(10-16-24)17-30-33-29-25-5-1-3-7-27(25)31-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,31,33)/b30-17+
InChIKeyHUDWJNHJOKPRKI-OCSSWDANSA-N
XLogP5.63
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 162660327
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
[(E)-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]urea
CID 171348518
2-[2-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]-4-phenylquinazoline
CID 102045587
N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 3600919
6-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709909
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 162668235
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
N'-(4-nitrophenyl)-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carbohydrazide
CID 21205834
3-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 126097786

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine (CID 155514574) is N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine is O=[N+]([O-])c1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.
What is the InChIKey of N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is HUDWJNHJOKPRKI-OCSSWDANSA-N. The full InChI is InChI=1S/C29H25N7O3/c37-36(38)23-13-11-22(12-14-23)35-18-21(32-34-35)19-39-24-15-9-20(10-16-24)17-30-33-29-25-5-1-3-7-27(25)31-28-8-4-2-6-26(28)29/h1,3,5,7,9-18H,2,4,6,8,19H2,(H,31,33)/b30-17+.
What are the key properties of N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine?
N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 519.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 155514574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).