N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide

C26H26FN5O4 — CID 176659618

IUPACN-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
SMILESNc1cc(-c2ccc(F)cc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1/C=N/CCN1CCOCC1
InChIInChI=1S/C26H26FN5O4/c27-21-6-4-18(5-7-21)23-16-24(28)20(17-29-8-9-31-10-12-36-13-11-31)15-25(23)30-26(33)19-2-1-3-22(14-19)32(34)35/h1-7,14-17H,8-13,28H2,(H,30,33)/b29-17+
InChIKeyIJVUMEPHHGRSGV-STBIYBPSSA-N
MW491.52 g/mol
LogP3.99
Rot. Bonds8

About N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide

N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide (PubChem CID 176659618) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
PubChem CID176659618
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
SMILESNc1cc(-c2ccc(F)cc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1/C=N/CCN1CCOCC1
InChIInChI=1S/C26H26FN5O4/c27-21-6-4-18(5-7-21)23-16-24(28)20(17-29-8-9-31-10-12-36-13-11-31)15-25(23)30-26(33)19-2-1-3-22(14-19)32(34)35/h1-7,14-17H,8-13,28H2,(H,30,33)/b29-17+
InChIKeyIJVUMEPHHGRSGV-STBIYBPSSA-N
XLogP3.99
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
CID 176659573
N-[4-amino-5-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
CID 176659586
N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
CID 176659639
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[2-(3-hydroxy-3-methylbutyl)-3-methyl-7-(4-morpholin-4-ylphenyl)-3,4-dihydro-2-benzazepin-8-yl]-3-nitrobenzamide
CID 176659607
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
3-(2-morpholin-4-ylethyliminomethyl)-4-nitrophenol
CID 25269594
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-(5-fluoro-2-hydroxyphenyl)-3-nitrobenzamide
CID 90714767

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide (CID 176659618) is N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide is Nc1cc(-c2ccc(F)cc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1/C=N/CCN1CCOCC1.
What is the InChIKey of N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide?
The InChIKey is IJVUMEPHHGRSGV-STBIYBPSSA-N. The full InChI is InChI=1S/C26H26FN5O4/c27-21-6-4-18(5-7-21)23-16-24(28)20(17-29-8-9-31-10-12-36-13-11-31)15-25(23)30-26(33)19-2-1-3-22(14-19)32(34)35/h1-7,14-17H,8-13,28H2,(H,30,33)/b29-17+.
What are the key properties of N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide?
N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide has a molecular weight of 491.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 176659618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).