N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide

C14H19N3O4 — CID 82993045

IUPACN-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1
InChIInChI=1S/C14H19N3O4/c1-15-14(18)11-2-3-13(17(19)20)12(8-11)16-9-10-4-6-21-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,18)
InChIKeyXLFLZKKPDKLXNJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.79
Rot. Bonds5

About N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide

N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide (PubChem CID 82993045) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
PubChem CID82993045
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1
InChIInChI=1S/C14H19N3O4/c1-15-14(18)11-2-3-13(17(19)20)12(8-11)16-9-10-4-6-21-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,18)
InChIKeyXLFLZKKPDKLXNJ-UHFFFAOYSA-N
XLogP1.79
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
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

N-methyl-4-nitro-3-(pyrrolidin-2-ylmethylamino)benzamide
CID 82989014
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
N-(cyclobutylmethyl)-3-(methylamino)-4-nitrobenzamide
CID 62682663
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
3-(ethylamino)-4-nitro-N-(oxolan-3-yl)benzamide
CID 80715844
methyl 2,2-bis(4-chlorophenyl)-2-[4-nitro-3-(oxan-4-ylmethylamino)phenyl]acetate
CID 126616194
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide?
The IUPAC name of N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide (CID 82993045) is N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide.
What is the SMILES notation for N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide?
The canonical SMILES for N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCC2CCOCC2)c1.
What is the InChIKey of N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide?
The InChIKey is XLFLZKKPDKLXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-14(18)11-2-3-13(17(19)20)12(8-11)16-9-10-4-6-21-7-5-10/h2-3,8,10,16H,4-7,9H2,1H3,(H,15,18).
What are the key properties of N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide?
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide has a molecular weight of 293.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide is sourced from PubChem (CID 82993045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).