3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide

C21H26N2O7 — CID 2862752

IUPAC3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O7/c1-5-27-15-9-10-16(17(13-15)23(25)26)22-21(24)14-11-18(28-6-2)20(30-8-4)19(12-14)29-7-3/h9-13H,5-8H2,1-4H3,(H,22,24)
InChIKeyRJJAITSYEQQGPW-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.44
Rot. Bonds11

About 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide

3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide (PubChem CID 2862752) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
PubChem CID2862752
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H26N2O7/c1-5-27-15-9-10-16(17(13-15)23(25)26)22-21(24)14-11-18(28-6-2)20(30-8-4)19(12-14)29-7-3/h9-13H,5-8H2,1-4H3,(H,22,24)
InChIKeyRJJAITSYEQQGPW-UHFFFAOYSA-N
XLogP4.44
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
2,5-dichloro-N-(4-ethoxy-2-nitrophenyl)thiophene-3-carboxamide
CID 3143002
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
4-[bis(2-chloroethyl)sulfamoyl]-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 16877120
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide (CID 2862752) is 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide is CCOc1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide?
The InChIKey is RJJAITSYEQQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-5-27-15-9-10-16(17(13-15)23(25)26)22-21(24)14-11-18(28-6-2)20(30-8-4)19(12-14)29-7-3/h9-13H,5-8H2,1-4H3,(H,22,24).
What are the key properties of 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide?
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide has a molecular weight of 418.45 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide is sourced from PubChem (CID 2862752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).