N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide

C23H21N3O7 — CID 55923891

IUPACN-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H21N3O7/c1-31-18-13-15(19(26(29)30)21(33-3)20(18)32-2)23(28)25-17-12-8-7-11-16(17)24-22(27)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,24,27)(H,25,28)
InChIKeyNPBAGRTXAZVRNZ-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.13
Rot. Bonds8

About N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide

N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55923891) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55923891
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC NameN-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C23H21N3O7/c1-31-18-13-15(19(26(29)30)21(33-3)20(18)32-2)23(28)25-17-12-8-7-11-16(17)24-22(27)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,24,27)(H,25,28)
InChIKeyNPBAGRTXAZVRNZ-UHFFFAOYSA-N
XLogP4.13
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
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-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089488
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[(Z)-benzylideneamino]-3,4,5-trimethoxy-2-nitrobenzamide
CID 5434191
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-(2-anilino-2-oxo-1-phenylethyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55779332
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
3,4,5-trimethoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-2-nitrobenzamide
CID 56552794
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55642691
1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157429

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 55923891) is N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is NPBAGRTXAZVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c1-31-18-13-15(19(26(29)30)21(33-3)20(18)32-2)23(28)25-17-12-8-7-11-16(17)24-22(27)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 451.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55923891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).