3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide

C16H17N3O5 — CID 72703509

IUPAC3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide
SMILESCN(O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C16H17N3O5/c1-18(22)15(20)10-16(21,11-5-3-2-4-6-11)13-8-7-12(19(23)24)9-14(13)17/h2-9,21-22H,10,17H2,1H3
InChIKeyVRLSXYFWWDWALZ-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.65
Rot. Bonds5

About 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide

3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide (PubChem CID 72703509) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide
PubChem CID72703509
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide
SMILESCN(O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C16H17N3O5/c1-18(22)15(20)10-16(21,11-5-3-2-4-6-11)13-8-7-12(19(23)24)9-14(13)17/h2-9,21-22H,10,17H2,1H3
InChIKeyVRLSXYFWWDWALZ-UHFFFAOYSA-N
XLogP1.65
TPSA129.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide?
The IUPAC name of 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide (CID 72703509) is 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide?
The canonical SMILES for 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide is CN(O)C(=O)CC(O)(c1ccccc1)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide?
The InChIKey is VRLSXYFWWDWALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-18(22)15(20)10-16(21,11-5-3-2-4-6-11)13-8-7-12(19(23)24)9-14(13)17/h2-9,21-22H,10,17H2,1H3.
What are the key properties of 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide?
3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide has a molecular weight of 331.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitrophenyl)-N,3-dihydroxy-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 72703509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).