2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide

C13H19N3O5 — CID 122547579

IUPAC2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc([N+](=O)[O-])c(C(C)NC)cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(14-2)9-5-11(20-4)12(6-10(9)16(18)19)21-7-13(17)15-3/h5-6,8,14H,7H2,1-4H3,(H,15,17)
InChIKeyWMUKNBVSIZWINH-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.01
Rot. Bonds7

About 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide

2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide (PubChem CID 122547579) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
PubChem CID122547579
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cc([N+](=O)[O-])c(C(C)NC)cc1OC
InChIInChI=1S/C13H19N3O5/c1-8(14-2)9-5-11(20-4)12(6-10(9)16(18)19)21-7-13(17)15-3/h5-6,8,14H,7H2,1-4H3,(H,15,17)
InChIKeyWMUKNBVSIZWINH-UHFFFAOYSA-N
XLogP1.01
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
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'}

Analyze 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethyl N-methylcarbamate
CID 168725746
1-[4-(2,2-dimethylpropoxy)-5-methoxy-2-nitrophenyl]ethyl N-tert-butylcarbamate
CID 167353357
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide?
The IUPAC name of 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide (CID 122547579) is 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide is CNC(=O)COc1cc([N+](=O)[O-])c(C(C)NC)cc1OC.
What is the InChIKey of 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide?
The InChIKey is WMUKNBVSIZWINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(14-2)9-5-11(20-4)12(6-10(9)16(18)19)21-7-13(17)15-3/h5-6,8,14H,7H2,1-4H3,(H,15,17).
What are the key properties of 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide?
2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide has a molecular weight of 297.31 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[1-(methylamino)ethyl]-5-nitrophenoxy]-N-methylacetamide is sourced from PubChem (CID 122547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).