N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide

C16H21N3O2 — CID 116675402

IUPACN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-11(14-8-17-9-14)16(21)18-15-7-5-4-6-13(15)10-19(3)12(2)20/h4-7,17H,8-10H2,1-3H3,(H,18,21)
InChIKeyYEJAXLIWUSIIQF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.52
Rot. Bonds4

About N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide

N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide (PubChem CID 116675402) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide.

Molecular Properties

Compound NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide
PubChem CID116675402
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-11(14-8-17-9-14)16(21)18-15-7-5-4-6-13(15)10-19(3)12(2)20/h4-7,17H,8-10H2,1-3H3,(H,18,21)
InChIKeyYEJAXLIWUSIIQF-UHFFFAOYSA-N
XLogP1.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylidene)-N-[2-(ethoxymethyl)phenyl]propanamide
CID 116675034
N-[2-[[acetyl(methyl)amino]methyl]phenyl]piperidine-4-carboxamide
CID 43704943
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-1-aminocyclopropane-1-carboxamide
CID 65464216
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-hydroxypentanamide
CID 79199579
2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
CID 116678554
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 60867454
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-amino-2-methylbutanamide
CID 80543349
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-(ethylamino)propanamide
CID 62832902
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46575824
N-[[2-(cycloheptylamino)phenyl]methyl]-N-methylacetamide
CID 43692065
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-3-aminocyclopentane-1-carboxamide
CID 66007479

Frequently Asked Questions

What is the IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide?
The IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide (CID 116675402) is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide.
What is the SMILES notation for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide?
The canonical SMILES for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide is CC(=O)N(C)Cc1ccccc1NC(=O)C(C)=C1CNC1.
What is the InChIKey of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide?
The InChIKey is YEJAXLIWUSIIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(14-8-17-9-14)16(21)18-15-7-5-4-6-13(15)10-19(3)12(2)20/h4-7,17H,8-10H2,1-3H3,(H,18,21).
What are the key properties of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide?
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide has a molecular weight of 287.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide is sourced from PubChem (CID 116675402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).