2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide

C18H17ClN2O5 — CID 86912235

IUPAC2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide
SMILESCC(=O)c1cccc(OCC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H17ClN2O5/c1-12(22)13-4-3-5-16(9-13)26-11-18(23)20(2)10-14-8-15(21(24)25)6-7-17(14)19/h3-9H,10-11H2,1-2H3
InChIKeySPGPBRVWGCXKEM-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.49
Rot. Bonds7

About 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide

2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide (PubChem CID 86912235) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide
PubChem CID86912235
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide
SMILESCC(=O)c1cccc(OCC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H17ClN2O5/c1-12(22)13-4-3-5-16(9-13)26-11-18(23)20(2)10-14-8-15(21(24)25)6-7-17(14)19/h3-9H,10-11H2,1-2H3
InChIKeySPGPBRVWGCXKEM-UHFFFAOYSA-N
XLogP3.49
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-acetylphenoxy)-N-[(2,3-dichlorophenyl)methyl]-N-methylacetamide
CID 55328875
1-[3-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 79168562
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
N-(3,4-dichlorophenyl)-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 39093599
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
N-[(2-chlorophenyl)methyl]-N-methyl-2-(3-methylphenoxy)acetamide
CID 112790388
N-methyl-2-(3-nitrophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64511055
2-(3-acetylphenoxy)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylacetamide
CID 32544144
(3-acetylphenyl) 2-chloro-4-nitrobenzoate
CID 8840189
2-(3-acetylphenoxy)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 112791758
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(3-nitrophenoxy)acetamide
CID 63929130

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide (CID 86912235) is 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide is CC(=O)c1cccc(OCC(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide?
The InChIKey is SPGPBRVWGCXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-12(22)13-4-3-5-16(9-13)26-11-18(23)20(2)10-14-8-15(21(24)25)6-7-17(14)19/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide?
2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide has a molecular weight of 376.80 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 86912235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).