2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide

C17H19N3O4 — CID 133375805

IUPAC2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cccc(C)c1
InChIInChI=1S/C17H19N3O4/c1-11-4-3-5-12(8-11)16(21)10-19-15-7-6-13(20(23)24)9-14(15)17(22)18-2/h3-9,16,19,21H,10H2,1-2H3,(H,18,22)
InChIKeyZXGFCJFUHQTGQZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.41
Rot. Bonds6

About 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide

2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide (PubChem CID 133375805) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
PubChem CID133375805
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cccc(C)c1
InChIInChI=1S/C17H19N3O4/c1-11-4-3-5-12(8-11)16(21)10-19-15-7-6-13(20(23)24)9-14(15)17(22)18-2/h3-9,16,19,21H,10H2,1-2H3,(H,18,22)
InChIKeyZXGFCJFUHQTGQZ-UHFFFAOYSA-N
XLogP2.41
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
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

4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 75403133
2-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide
CID 87020755
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
CID 87021113
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-methyl-5-nitrobenzamide
CID 86829368
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
2-[4-nitro-2-(trifluoromethyl)anilino]-1-phenylethanol
CID 47051887

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide (CID 133375805) is 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCC(O)c1cccc(C)c1.
What is the InChIKey of 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide?
The InChIKey is ZXGFCJFUHQTGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-4-3-5-12(8-11)16(21)10-19-15-7-6-13(20(23)24)9-14(15)17(22)18-2/h3-9,16,19,21H,10H2,1-2H3,(H,18,22).
What are the key properties of 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide?
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 133375805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).