(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone

C14H19N3O4 — CID 62680857

IUPAC(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
SMILESCNc1cc(C(=O)N2CC(C)OCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-8-21-10(2)7-16(9)14(18)11-4-5-13(17(19)20)12(6-11)15-3/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyKAHJUMZKDYZNFQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.89
Rot. Bonds3

About (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone

(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone (PubChem CID 62680857) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone.

Molecular Properties

Compound Name(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
PubChem CID62680857
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone
SMILESCNc1cc(C(=O)N2CC(C)OCC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-9-8-21-10(2)7-16(9)14(18)11-4-5-13(17(19)20)12(6-11)15-3/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyKAHJUMZKDYZNFQ-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

[3-(methylamino)-4-nitrophenyl]-(3-methylmorpholin-4-yl)methanone
CID 62680319
[3-(methylamino)-4-nitrophenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968190
(2,5-dimethylmorpholin-4-yl)-(5-hydrazinyl-2-nitrophenyl)methanone
CID 62242699
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81213777
N-[2-chloro-5-[(2S,5R)-2,5-dimethylmorpholine-4-carbonyl]phenyl]methanesulfonamide
CID 94881292
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 79187045
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
[3,5-difluoro-4-(methylamino)phenyl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 63185405
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
[(2S,5R)-2,5-dimethylmorpholin-4-yl]-(4-methylsulfonylphenyl)methanone
CID 94050959
(3-chloro-4-iodophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 103734967

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone?
The IUPAC name of (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone (CID 62680857) is (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone.
What is the SMILES notation for (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone?
The canonical SMILES for (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone is CNc1cc(C(=O)N2CC(C)OCC2C)ccc1[N+](=O)[O-].
What is the InChIKey of (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone?
The InChIKey is KAHJUMZKDYZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-8-21-10(2)7-16(9)14(18)11-4-5-13(17(19)20)12(6-11)15-3/h4-6,9-10,15H,7-8H2,1-3H3.
What are the key properties of (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone?
(2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]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 (2,5-dimethylmorpholin-4-yl)-[3-(methylamino)-4-nitrophenyl]methanone is sourced from PubChem (CID 62680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).