3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

C14H21NO2 — CID 143270777

IUPAC3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CNC1)OC1CCOCC1
InChIInChI=1S/C14H21NO2/c1-3-13(8-12-10-15-9-11(12)2)17-14-4-6-16-7-5-14/h3,8,14-15H,1,4-7,9-10H2,2H3/b13-8+
InChIKeyHEMLENFAZKTYJW-MDWZMJQESA-N
MW235.33 g/mol
LogP2.17
Rot. Bonds4

About 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole

3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (PubChem CID 143270777) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
PubChem CID143270777
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CNC1)OC1CCOCC1
InChIInChI=1S/C14H21NO2/c1-3-13(8-12-10-15-9-11(12)2)17-14-4-6-16-7-5-14/h3,8,14-15H,1,4-7,9-10H2,2H3/b13-8+
InChIKeyHEMLENFAZKTYJW-MDWZMJQESA-N
XLogP2.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole (CID 143270777) is 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is C=C/C(=C\C1=C(C)CNC1)OC1CCOCC1.
What is the InChIKey of 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
The InChIKey is HEMLENFAZKTYJW-MDWZMJQESA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-13(8-12-10-15-9-11(12)2)17-14-4-6-16-7-5-14/h3,8,14-15H,1,4-7,9-10H2,2H3/b13-8+.
What are the key properties of 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole?
3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole has a molecular weight of 235.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1E)-2-(oxan-4-yloxy)buta-1,3-dienyl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 143270777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).