N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide

C29H26N4O5 — CID 38112705

IUPACN-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H26N4O5/c34-28(32-26-12-6-4-10-24(26)21-8-2-1-3-9-21)20-38-27-13-7-5-11-25(27)29(35)31-19-18-30-22-14-16-23(17-15-22)33(36)37/h1-17,30H,18-20H2,(H,31,35)(H,32,34)
InChIKeyVFXMMJIEEWUQPZ-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.12
Rot. Bonds11

About N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide

N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide (PubChem CID 38112705) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide
PubChem CID38112705
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC NameN-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide
SMILESO=C(COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C29H26N4O5/c34-28(32-26-12-6-4-10-24(26)21-8-2-1-3-9-21)20-38-27-13-7-5-11-25(27)29(35)31-19-18-30-22-14-16-23(17-15-22)33(36)37/h1-17,30H,18-20H2,(H,31,35)(H,32,34)
InChIKeyVFXMMJIEEWUQPZ-UHFFFAOYSA-N
XLogP5.12
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 26420522
methyl 2-[2-oxo-2-(2-phenylanilino)ethoxy]benzoate
CID 7763998
2-(4-nitroanilino)ethyl 2-phenylbenzoate
CID 134092607
2-(2-cyanophenoxy)-N-(2-phenylphenyl)acetamide
CID 7696058
N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 4942017
N-benzyl-2-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzamide
CID 18077087
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
N-(3-nitrophenyl)-2-(2-phenylphenoxy)acetamide
CID 7779991
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
N-benzyl-2-[2-(3-nitroanilino)-2-oxoethoxy]benzamide
CID 7981684

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide (CID 38112705) is N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide is O=C(COc1ccccc1C(=O)NCCNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide?
The InChIKey is VFXMMJIEEWUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c34-28(32-26-12-6-4-10-24(26)21-8-2-1-3-9-21)20-38-27-13-7-5-11-25(27)29(35)31-19-18-30-22-14-16-23(17-15-22)33(36)37/h1-17,30H,18-20H2,(H,31,35)(H,32,34).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide?
N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide has a molecular weight of 510.55 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-2-[2-oxo-2-(2-phenylanilino)ethoxy]benzamide is sourced from PubChem (CID 38112705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).