2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide

C16H17N3O5 — CID 86938923

IUPAC2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(O)c1
InChIInChI=1S/C16H17N3O5/c1-17-16(21)12-8-11(19(22)23)4-5-13(12)18-9-10-3-6-15(24-2)14(20)7-10/h3-8,18,20H,9H2,1-2H3,(H,17,21)
InChIKeyPMLGSSLGTRZUEH-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.28
Rot. Bonds6

About 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide

2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 86938923) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
PubChem CID86938923
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(O)c1
InChIInChI=1S/C16H17N3O5/c1-17-16(21)12-8-11(19(22)23)4-5-13(12)18-9-10-3-6-15(24-2)14(20)7-10/h3-8,18,20H,9H2,1-2H3,(H,17,21)
InChIKeyPMLGSSLGTRZUEH-UHFFFAOYSA-N
XLogP2.28
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
CID 87021113
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide
CID 175361506
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
CID 86839628
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide (CID 86938923) is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(OC)c(O)c1.
What is the InChIKey of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is PMLGSSLGTRZUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-17-16(21)12-8-11(19(22)23)4-5-13(12)18-9-10-3-6-15(24-2)14(20)7-10/h3-8,18,20H,9H2,1-2H3,(H,17,21).
What are the key properties of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide?
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 331.33 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 86938923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).