N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide

C17H18N2O5 — CID 48845505

IUPACN-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
SMILESCOc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-18(11-13-6-4-3-5-7-13)17(20)12-24-14-8-9-15(19(21)22)16(10-14)23-2/h3-10H,11-12H2,1-2H3
InChIKeyBZFKZJFTNMUJSU-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.64
Rot. Bonds7

About N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide

N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide (PubChem CID 48845505) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
PubChem CID48845505
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide
SMILESCOc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c1-18(11-13-6-4-3-5-7-13)17(20)12-24-14-8-9-15(19(21)22)16(10-14)23-2/h3-10H,11-12H2,1-2H3
InChIKeyBZFKZJFTNMUJSU-UHFFFAOYSA-N
XLogP2.64
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.64
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'}

Analyze N-benzyl-2-(3-methoxy-4-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

2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
(2S)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651540
(2R)-2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651517
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
N-(1-aminopropan-2-yl)-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide;hydrochloride
CID 119582603
2-(5-fluoro-2-nitrophenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 8873483
(2R)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100726089
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233469
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide (CID 48845505) is N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide is COc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide?
The InChIKey is BZFKZJFTNMUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-18(11-13-6-4-3-5-7-13)17(20)12-24-14-8-9-15(19(21)22)16(10-14)23-2/h3-10H,11-12H2,1-2H3.
What are the key properties of N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide?
N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide has a molecular weight of 330.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide is sourced from PubChem (CID 48845505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).