N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide

C21H25N5O5 — CID 176659639

IUPACN-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
SMILESCOCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N
InChIInChI=1S/C21H25N5O5/c1-30-8-5-23-14-16-12-19(20(13-18(16)22)25-6-9-31-10-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+
InChIKeyQXOUILVGZXWVLB-OEAKJJBVSA-N
MW427.46 g/mol
LogP2.33
Rot. Bonds8

About N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide

N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide (PubChem CID 176659639) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
PubChem CID176659639
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
SMILESCOCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N
InChIInChI=1S/C21H25N5O5/c1-30-8-5-23-14-16-12-19(20(13-18(16)22)25-6-9-31-10-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+
InChIKeyQXOUILVGZXWVLB-OEAKJJBVSA-N
XLogP2.33
TPSA132.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylsulfanylethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide
CID 176659586
N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
CID 176659573
N-[4-amino-2-(4-fluorophenyl)-5-(2-morpholin-4-ylethyliminomethyl)phenyl]-3-nitrobenzamide
CID 176659618
3-butoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220869
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220890
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
N-morpholin-4-yl-3-nitrobenzamide
CID 871425

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide (CID 176659639) is N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide is COCC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(N2CCOCC2)cc1N.
What is the InChIKey of N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
The InChIKey is QXOUILVGZXWVLB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-30-8-5-23-14-16-12-19(20(13-18(16)22)25-6-9-31-10-7-25)24-21(27)15-3-2-4-17(11-15)26(28)29/h2-4,11-14H,5-10,22H2,1H3,(H,24,27)/b23-14+.
What are the key properties of N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide?
N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide has a molecular weight of 427.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(2-methoxyethyliminomethyl)-2-morpholin-4-ylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 176659639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).