4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide

C23H21N3O6 — CID 24636983

IUPAC4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-15-3-8-18(9-4-15)32-19-10-6-17(7-11-19)25-22(27)14-24-23(28)16-5-12-21(31-2)20(13-16)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyBRYJVFMCNPTTGJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.07
Rot. Bonds8

About 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide

4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24636983) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24636983
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O6/c1-15-3-8-18(9-4-15)32-19-10-6-17(7-11-19)25-22(27)14-24-23(28)16-5-12-21(31-2)20(13-16)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyBRYJVFMCNPTTGJ-UHFFFAOYSA-N
XLogP4.07
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 26637653
N-[2-(2-ethylanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 27762262
N-[2-(2-bromoanilino)-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 7941785
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-methoxy-3-nitrobenzamide
CID 24636081
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide (CID 24636983) is 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide is COc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is BRYJVFMCNPTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c1-15-3-8-18(9-4-15)32-19-10-6-17(7-11-19)25-22(27)14-24-23(28)16-5-12-21(31-2)20(13-16)26(29)30/h3-13H,14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide?
4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 435.44 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24636983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).