2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide

C14H19N3O3 — CID 116677616

IUPAC2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)C2CNC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3/c1-8-4-12(13(17(19)20)5-9(8)2)16-14(18)10(3)11-6-15-7-11/h4-5,10-11,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyLKERWNVHGHIKMA-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.01
Rot. Bonds4

About 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide

2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide (PubChem CID 116677616) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
PubChem CID116677616
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
SMILESCc1cc(NC(=O)C(C)C2CNC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H19N3O3/c1-8-4-12(13(17(19)20)5-9(8)2)16-14(18)10(3)11-6-15-7-11/h4-5,10-11,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyLKERWNVHGHIKMA-UHFFFAOYSA-N
XLogP2.01
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(azetidin-3-yl)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 116674855
2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757
2-(azetidin-3-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 116675682
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
4-[2-(azetidin-3-yl)propanoylamino]-3-methylbenzamide
CID 116675477
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
N-(4,5-dimethyl-2-nitrophenyl)-2-piperidin-4-ylacetamide
CID 62098447
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The IUPAC name of 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide (CID 116677616) is 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide is Cc1cc(NC(=O)C(C)C2CNC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
The InChIKey is LKERWNVHGHIKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-8-4-12(13(17(19)20)5-9(8)2)16-14(18)10(3)11-6-15-7-11/h4-5,10-11,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide?
2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide has a molecular weight of 277.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide is sourced from PubChem (CID 116677616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).