2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide

C15H21N3O3 — CID 116678603

IUPAC2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)C1CNC1
InChIInChI=1S/C15H21N3O3/c1-10(13-8-16-9-13)15(19)17(3)11(2)12-5-4-6-14(7-12)18(20)21/h4-7,10-11,13,16H,8-9H2,1-3H3
InChIKeyAODAHHCHBFJSNY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.97
Rot. Bonds5

About 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide

2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 116678603) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
PubChem CID116678603
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)C1CNC1
InChIInChI=1S/C15H21N3O3/c1-10(13-8-16-9-13)15(19)17(3)11(2)12-5-4-6-14(7-12)18(20)21/h4-7,10-11,13,16H,8-9H2,1-3H3
InChIKeyAODAHHCHBFJSNY-UHFFFAOYSA-N
XLogP1.97
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.97
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

2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
CID 66182931
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767
2-(2,4-dichlorophenoxy)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 16960543

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide (CID 116678603) is 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide is CC(C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is AODAHHCHBFJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(13-8-16-9-13)15(19)17(3)11(2)12-5-4-6-14(7-12)18(20)21/h4-7,10-11,13,16H,8-9H2,1-3H3.
What are the key properties of 2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide?
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 291.35 g/mol, XLogP of 1.97, 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-[1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 116678603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).