N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C18H19BrN2O6 — CID 55466348

IUPACN-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C18H19BrN2O6/c1-11-8-12(19)4-5-14(11)20-18(22)13-9-16(26-3)17(27-7-6-25-2)10-15(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,20,22)
InChIKeyZHVPVICWZCEVCO-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.95
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55466348) has the molecular formula C18H19BrN2O6 and a molecular weight of 439.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55466348
Molecular FormulaC18H19BrN2O6
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC NameN-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2C)cc1OC
InChIInChI=1S/C18H19BrN2O6/c1-11-8-12(19)4-5-14(11)20-18(22)13-9-16(26-3)17(27-7-6-25-2)10-15(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,20,22)
InChIKeyZHVPVICWZCEVCO-UHFFFAOYSA-N
XLogP3.95
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
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

N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
5-bromo-2-(2-methoxyethoxy)-N-(2-methyl-4-nitrophenyl)benzamide
CID 17357205
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916364
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 33171938
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 24677175

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55466348) is N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2C)cc1OC.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is ZHVPVICWZCEVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6/c1-11-8-12(19)4-5-14(11)20-18(22)13-9-16(26-3)17(27-7-6-25-2)10-15(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,20,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 439.26 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55466348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).