1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane

C16H33N3O — CID 144740202

IUPAC1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane
SMILESC=C(N)/C=C(\NC)C1CCN(C(C)=O)C1.CC.CCC
InChIInChI=1S/C11H19N3O.C3H8.C2H6/c1-8(12)6-11(13-3)10-4-5-14(7-10)9(2)15;1-3-2;1-2/h6,10,13H,1,4-5,7,12H2,2-3H3;3H2,1-2H3;1-2H3/b11-6-;;
InChIKeyQIMXJBQDTBZQEI-LEOXJOGCSA-N
MW283.46 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane

1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane (PubChem CID 144740202) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane.

Molecular Properties

Compound Name1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane
PubChem CID144740202
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane
SMILESC=C(N)/C=C(\NC)C1CCN(C(C)=O)C1.CC.CCC
InChIInChI=1S/C11H19N3O.C3H8.C2H6/c1-8(12)6-11(13-3)10-4-5-14(7-10)9(2)15;1-3-2;1-2/h6,10,13H,1,4-5,7,12H2,2-3H3;3H2,1-2H3;1-2H3/b11-6-;;
InChIKeyQIMXJBQDTBZQEI-LEOXJOGCSA-N
XLogP2.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane 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 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane?
The IUPAC name of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane (CID 144740202) is 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane.
What is the SMILES notation for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane?
The canonical SMILES for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane is C=C(N)/C=C(\NC)C1CCN(C(C)=O)C1.CC.CCC.
What is the InChIKey of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane?
The InChIKey is QIMXJBQDTBZQEI-LEOXJOGCSA-N. The full InChI is InChI=1S/C11H19N3O.C3H8.C2H6/c1-8(12)6-11(13-3)10-4-5-14(7-10)9(2)15;1-3-2;1-2/h6,10,13H,1,4-5,7,12H2,2-3H3;3H2,1-2H3;1-2H3/b11-6-;;.
What are the key properties of 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane?
1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane has a molecular weight of 283.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1Z)-3-amino-1-(methylamino)buta-1,3-dienyl]pyrrolidin-1-yl]ethanone;ethane;propane is sourced from PubChem (CID 144740202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).