2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide

C14H19N3O4 — CID 104773319

IUPAC2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
SMILESCNc1c(C(=O)NC2(C)CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-14(6-8-21-9-7-14)16-13(18)10-4-3-5-11(17(19)20)12(10)15-2/h3-5,15H,6-9H2,1-2H3,(H,16,18)
InChIKeyNCDIHIVYSFTOEN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.94
Rot. Bonds4

About 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide

2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide (PubChem CID 104773319) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
PubChem CID104773319
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
SMILESCNc1c(C(=O)NC2(C)CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-14(6-8-21-9-7-14)16-13(18)10-4-3-5-11(17(19)20)12(10)15-2/h3-5,15H,6-9H2,1-2H3,(H,16,18)
InChIKeyNCDIHIVYSFTOEN-UHFFFAOYSA-N
XLogP1.94
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.94
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

2-hydrazinyl-N-(1-methylcyclopentyl)-3-nitrobenzamide
CID 115937216
2-(methylamino)-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 104773289
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
2-hydroxy-N-(4-methyloxan-4-yl)benzamide
CID 113324402
2-(methylamino)-N-[(2-methylthiolan-2-yl)methyl]-3-nitrobenzamide
CID 115936896
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
CID 115759649
3-fluoro-2-hydrazinyl-N-(4-methyloxan-4-yl)benzamide
CID 113491319
2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936516
2-(methylamino)-N-(2-methylphenyl)-3-nitrobenzamide
CID 115936448
N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936424
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide (CID 104773319) is 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide is CNc1c(C(=O)NC2(C)CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide?
The InChIKey is NCDIHIVYSFTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-14(6-8-21-9-7-14)16-13(18)10-4-3-5-11(17(19)20)12(10)15-2/h3-5,15H,6-9H2,1-2H3,(H,16,18).
What are the key properties of 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide?
2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 104773319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).