2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide

C21H19BrN2O4 — CID 4729731

IUPAC2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCOc1ccc2cc(Br)ccc2c1CC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19BrN2O4/c1-12-8-13(2)21(18(9-12)24(26)27)23-20(25)11-17-16-6-5-15(22)10-14(16)4-7-19(17)28-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyKVIYGBLPQDNORS-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.32
Rot. Bonds5

About 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide

2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide (PubChem CID 4729731) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide
PubChem CID4729731
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide
SMILESCOc1ccc2cc(Br)ccc2c1CC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19BrN2O4/c1-12-8-13(2)21(18(9-12)24(26)27)23-20(25)11-17-16-6-5-15(22)10-14(16)4-7-19(17)28-3/h4-10H,11H2,1-3H3,(H,23,25)
InChIKeyKVIYGBLPQDNORS-UHFFFAOYSA-N
XLogP5.32
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2979247
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[5-[[2-(6-bromo-2-methoxynaphthalen-1-yl)acetyl]amino]naphthalen-1-yl]acetamide
CID 4729799
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(4-iodophenyl)acetamide
CID 4729727
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(4-chlorophenyl)acetamide
CID 4729726
2-(6-bromo-2-methoxynaphthalen-1-yl)-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 4729780
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 2234260
2-(6-bromo-2-methoxynaphthalen-1-yl)-N,N-diethylacetamide
CID 1034200
N-(2,4-dimethyl-6-nitrophenyl)propanamide
CID 66522913
3-bromo-N-(2,4-dimethyl-6-nitrophenyl)benzamide
CID 2940333
2-(6-bromo-2-methoxynaphthalen-1-yl)-N'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide
CID 4729784
N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide
CID 3484468
6-bromo-2-methoxy-1-methylnaphthalene;(6-bromo-2-methoxynaphthalen-1-yl)methanol
CID 70197174

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide (CID 4729731) is 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide is COc1ccc2cc(Br)ccc2c1CC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is KVIYGBLPQDNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-12-8-13(2)21(18(9-12)24(26)27)23-20(25)11-17-16-6-5-15(22)10-14(16)4-7-19(17)28-3/h4-10H,11H2,1-3H3,(H,23,25).
What are the key properties of 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide?
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 443.30 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 4729731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).