N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide

C20H24N2O7 — CID 8566529

IUPACN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C20H24N2O7/c1-13-8-17(27-4)18(28-5)9-14(13)11-21(2)20(23)12-29-19-10-15(22(24)25)6-7-16(19)26-3/h6-10H,11-12H2,1-5H3
InChIKeyXNNXBLZKEOPKHW-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.97
Rot. Bonds9

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide (PubChem CID 8566529) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
PubChem CID8566529
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C20H24N2O7/c1-13-8-17(27-4)18(28-5)9-14(13)11-21(2)20(23)12-29-19-10-15(22(24)25)6-7-16(19)26-3/h6-10H,11-12H2,1-5H3
InChIKeyXNNXBLZKEOPKHW-UHFFFAOYSA-N
XLogP2.97
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4784990
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566461

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide (CID 8566529) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide is COc1cc(C)c(CN(C)C(=O)COc2cc([N+](=O)[O-])ccc2OC)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide?
The InChIKey is XNNXBLZKEOPKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-13-8-17(27-4)18(28-5)9-14(13)11-21(2)20(23)12-29-19-10-15(22(24)25)6-7-16(19)26-3/h6-10H,11-12H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide?
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide has a molecular weight of 404.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 8566529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).