N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide

C21H26N2O7 — CID 18089488

IUPACN-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7/c1-21(2,3)12-8-9-15(27-4)14(10-12)22-20(24)13-11-16(28-5)18(29-6)19(30-7)17(13)23(25)26/h8-11H,1-7H3,(H,22,24)
InChIKeyLQTIQZOKFQQGDN-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.18
Rot. Bonds7

About N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide

N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 18089488) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID18089488
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7/c1-21(2,3)12-8-9-15(27-4)14(10-12)22-20(24)13-11-16(28-5)18(29-6)19(30-7)17(13)23(25)26/h8-11H,1-7H3,(H,22,24)
InChIKeyLQTIQZOKFQQGDN-UHFFFAOYSA-N
XLogP4.18
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.18
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-(2-benzamidophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55923891
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55642691
N-(5-tert-butyl-2-methoxyphenyl)-2-fluorobenzamide
CID 2086520
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 20604815
N-(5-tert-butyl-2-methoxyphenyl)-2-methyl-2-(methylamino)propanamide
CID 62836730

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 18089488) is N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is LQTIQZOKFQQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2,3)12-8-9-15(27-4)14(10-12)22-20(24)13-11-16(28-5)18(29-6)19(30-7)17(13)23(25)26/h8-11H,1-7H3,(H,22,24).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 418.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18089488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).