4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide

C16H21N3O2 — CID 116676031

IUPAC4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C(=O)Nc1ccc(C(=O)NC(C)C)cc1)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-10(2)18-16(21)12-4-6-14(7-5-12)19-15(20)11(3)13-8-17-9-13/h4-7,10,17H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyDRMYXWVDMLBXNA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.68
Rot. Bonds4

About 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide

4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide (PubChem CID 116676031) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide
PubChem CID116676031
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide
SMILESCC(C(=O)Nc1ccc(C(=O)NC(C)C)cc1)=C1CNC1
InChIInChI=1S/C16H21N3O2/c1-10(2)18-16(21)12-4-6-14(7-5-12)19-15(20)11(3)13-8-17-9-13/h4-7,10,17H,8-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyDRMYXWVDMLBXNA-UHFFFAOYSA-N
XLogP1.68
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azetidin-3-ylidene)-N-[4-(dimethylamino)phenyl]propanamide
CID 116675007
2-(azetidin-3-ylidene)-N-(1-methyl-6-oxo-3-pyridinyl)propanamide
CID 116676072
2-(azetidin-3-ylidene)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 116675339
5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide
CID 116677173
4-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180574
4-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 47294536
N-propan-2-yl-4-[(4-propan-2-ylphenyl)carbamoylamino]benzamide
CID 17180586
4-[(2-chloroacetyl)amino]-N-propan-2-ylbenzamide
CID 16640627
2-(azetidin-3-ylidene)-N-(3-methylphenyl)propanamide
CID 116674576
N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 60927369
2-(azetidin-3-ylidene)-N-[3-(dimethylamino)-4-methylphenyl]propanamide
CID 116678635
4-acetamido-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38166611

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide (CID 116676031) is 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide is CC(C(=O)Nc1ccc(C(=O)NC(C)C)cc1)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide?
The InChIKey is DRMYXWVDMLBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)18-16(21)12-4-6-14(7-5-12)19-15(20)11(3)13-8-17-9-13/h4-7,10,17H,8-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide?
4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide has a molecular weight of 287.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 116676031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).