N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide

C17H19N3O4 — CID 52679230

IUPACN,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O4/c1-19(2)17(21)12-24-16-5-3-4-13(10-16)11-18-14-6-8-15(9-7-14)20(22)23/h3-10,18H,11-12H2,1-2H3
InChIKeyKMAIGNQFHZLUHV-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.67
Rot. Bonds7

About N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide

N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide (PubChem CID 52679230) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
PubChem CID52679230
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19N3O4/c1-19(2)17(21)12-24-16-5-3-4-13(10-16)11-18-14-6-8-15(9-7-14)20(22)23/h3-10,18H,11-12H2,1-2H3
InChIKeyKMAIGNQFHZLUHV-UHFFFAOYSA-N
XLogP2.67
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide
CID 60579251
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 133274058
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700
N,N-dimethyl-2-[3-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenoxy]acetamide
CID 133338780
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-nitrobenzamide
CID 32943243
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
N-[(3-ethoxyphenyl)methyl]-4-nitrobenzamide
CID 71820489
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
CID 122053124
N-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
3-amino-N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]propanamide;hydrochloride
CID 119283198

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide (CID 52679230) is N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide is CN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide?
The InChIKey is KMAIGNQFHZLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19(2)17(21)12-24-16-5-3-4-13(10-16)11-18-14-6-8-15(9-7-14)20(22)23/h3-10,18H,11-12H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide?
N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide has a molecular weight of 329.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide is sourced from PubChem (CID 52679230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).