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

C14H17N3O3 — CID 116675993

IUPAC2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(C(=O)NC(C)c1cccc([N+](=O)[O-])c1)=C1CNC1
InChIInChI=1S/C14H17N3O3/c1-9(12-7-15-8-12)14(18)16-10(2)11-4-3-5-13(6-11)17(19)20/h3-6,10,15H,7-8H2,1-2H3,(H,16,18)
InChIKeySZKOSQHGAAHETO-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.69
Rot. Bonds4

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

2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide (PubChem CID 116675993) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide
PubChem CID116675993
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide
SMILESCC(C(=O)NC(C)c1cccc([N+](=O)[O-])c1)=C1CNC1
InChIInChI=1S/C14H17N3O3/c1-9(12-7-15-8-12)14(18)16-10(2)11-4-3-5-13(6-11)17(19)20/h3-6,10,15H,7-8H2,1-2H3,(H,16,18)
InChIKeySZKOSQHGAAHETO-UHFFFAOYSA-N
XLogP1.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
3-methyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63139771
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
2-(azetidin-3-ylidene)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 116678300
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778556
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide (CID 116675993) is 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide is CC(C(=O)NC(C)c1cccc([N+](=O)[O-])c1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide?
The InChIKey is SZKOSQHGAAHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(12-7-15-8-12)14(18)16-10(2)11-4-3-5-13(6-11)17(19)20/h3-6,10,15H,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide?
2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide has a molecular weight of 275.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[1-(3-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 116675993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).