3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide

C18H21N3O4 — CID 4285905

IUPAC3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(13-14-6-4-3-5-7-14)11-10-18(22)19-16-12-15(21(23)24)8-9-17(16)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyZTYXHAXLMISSDS-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.06
Rot. Bonds8

About 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide

3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 4285905) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID4285905
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-20(13-14-6-4-3-5-7-14)11-10-18(22)19-16-12-15(21(23)24)8-9-17(16)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyZTYXHAXLMISSDS-UHFFFAOYSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.06
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'}

Analyze 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide 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

3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
CID 2168234
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
3-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 60510599
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 84568615
3-[[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylamino]propanoic acid;hydrochloride
CID 119911801
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 4285905) is 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CCN(C)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is ZTYXHAXLMISSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(13-14-6-4-3-5-7-14)11-10-18(22)19-16-12-15(21(23)24)8-9-17(16)25-2/h3-9,12H,10-11,13H2,1-2H3,(H,19,22).
What are the key properties of 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide?
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 4285905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).