2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

C19H21ClN2O6 — CID 4784990

IUPAC2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C19H21ClN2O6/c1-21(9-8-13-4-6-17(26-2)18(10-13)27-3)19(23)12-28-16-7-5-14(22(24)25)11-15(16)20/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyUAEBMWUSOOISSZ-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.35
Rot. Bonds9

About 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 4784990) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
PubChem CID4784990
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C19H21ClN2O6/c1-21(9-8-13-4-6-17(26-2)18(10-13)27-3)19(23)12-28-16-7-5-14(22(24)25)11-15(16)20/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyUAEBMWUSOOISSZ-UHFFFAOYSA-N
XLogP3.35
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-2-(2-nitrophenoxy)acetamide
CID 17417729
2-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7757349
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9468439
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566529
2-(2-acetamidophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7873862
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(2-methoxy-5-nitrophenoxy)-N-methylacetamide
CID 8566464
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (CID 4784990) is 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(CCN(C)C(=O)COc2ccc([N+](=O)[O-])cc2Cl)cc1OC.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is UAEBMWUSOOISSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-21(9-8-13-4-6-17(26-2)18(10-13)27-3)19(23)12-28-16-7-5-14(22(24)25)11-15(16)20/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 408.84 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 4784990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).