2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide

C14H19N3O3 — CID 116676410

IUPAC2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
SMILESCC(C(=O)N(C)Cc1ccccc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C14H19N3O3/c1-10(12-7-15-8-12)14(18)16(2)9-11-5-3-4-6-13(11)17(19)20/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyJKWRMFOAUHUXAN-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.41
Rot. Bonds5

About 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide

2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide (PubChem CID 116676410) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
PubChem CID116676410
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
SMILESCC(C(=O)N(C)Cc1ccccc1[N+](=O)[O-])C1CNC1
InChIInChI=1S/C14H19N3O3/c1-10(12-7-15-8-12)14(18)16(2)9-11-5-3-4-6-13(11)17(19)20/h3-6,10,12,15H,7-9H2,1-2H3
InChIKeyJKWRMFOAUHUXAN-UHFFFAOYSA-N
XLogP1.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
4-fluoro-N-[3-methyl-1-[methyl-[(2-nitrophenyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 46412991
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755
2-(azetidin-3-yl)-N-[(3-chlorophenyl)methyl]-N-methylpropanamide
CID 116676134
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide (CID 116676410) is 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide is CC(C(=O)N(C)Cc1ccccc1[N+](=O)[O-])C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The InChIKey is JKWRMFOAUHUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(12-7-15-8-12)14(18)16(2)9-11-5-3-4-6-13(11)17(19)20/h3-6,10,12,15H,7-9H2,1-2H3.
What are the key properties of 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide?
2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide has a molecular weight of 277.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-N-methyl-N-[(2-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 116676410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).