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'}

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Related Compounds

N,4-dihydroxy-N-methyl-4-(4-nitrophenyl)-2-oxo-4-phenylbutanamide
CID 174689018
2-(2-amino-4-nitro-N-propylanilino)-N,N-dimethylacetamide
CID 62506474
(3-nitrophenyl)-diphenylmethanol
CID 2936242
2-amino-4-nitrophenol;ethanol
CID 174857010
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
CID 132569337
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
aniline;2-methyl-5-nitroaniline
CID 154966094
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
CID 176657563
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
4-nitro-2-(1-phosphanylpropyl)aniline
CID 142027956
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016

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).