2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide

C12H22N2O3 — CID 114164653

IUPAC2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide
SMILESCOCCC(C)(O)CNC(=O)C(C)=C1CNC1
InChIInChI=1S/C12H22N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(2,16)4-5-17-3/h13,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyBZWKVYAZGYPWNI-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.19
Rot. Bonds6

About 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide

2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide (PubChem CID 114164653) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide
PubChem CID114164653
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide
SMILESCOCCC(C)(O)CNC(=O)C(C)=C1CNC1
InChIInChI=1S/C12H22N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(2,16)4-5-17-3/h13,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyBZWKVYAZGYPWNI-UHFFFAOYSA-N
XLogP-0.19
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide (CID 114164653) is 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide is COCCC(C)(O)CNC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide?
The InChIKey is BZWKVYAZGYPWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(10-6-13-7-10)11(15)14-8-12(2,16)4-5-17-3/h13,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide has a molecular weight of 242.32 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-hydroxy-4-methoxy-2-methylbutyl)propanamide is sourced from PubChem (CID 114164653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).