[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone

C14H19N3O4 — CID 62968190

IUPAC[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCNc1cc(C(=O)N2CCCOC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-10-9-16(6-3-7-21-10)14(18)11-4-5-13(17(19)20)12(8-11)15-2/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyGXWFPVGZDGGDPC-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.89
Rot. Bonds3

About [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone

[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62968190) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62968190
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCNc1cc(C(=O)N2CCCOC(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-10-9-16(6-3-7-21-10)14(18)11-4-5-13(17(19)20)12(8-11)15-2/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyGXWFPVGZDGGDPC-UHFFFAOYSA-N
XLogP1.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
CID 62680857
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
CID 62680319
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 79187045
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62968190) is [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone is CNc1cc(C(=O)N2CCCOC(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is GXWFPVGZDGGDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-9-16(6-3-7-21-10)14(18)11-4-5-13(17(19)20)12(8-11)15-2/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone?
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 293.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62968190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).