[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane

C20H33N3O — CID 144740267

IUPAC[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane
SMILESC=C(N)/C=C(\N)C1CCN(C(=O)c2ccccc2)C1.CC.CCC
InChIInChI=1S/C15H19N3O.C3H8.C2H6/c1-11(16)9-14(17)13-7-8-18(10-13)15(19)12-5-3-2-4-6-12;1-3-2;1-2/h2-6,9,13H,1,7-8,10,16-17H2;3H2,1-2H3;1-2H3/b14-9-;;
InChIKeyQBFMDQDXVTWCNN-SLYOBIJPSA-N
MW331.50 g/mol
LogP3.91
Rot. Bonds3

About [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane

[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane (PubChem CID 144740267) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane.

Molecular Properties

Compound Name[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane
PubChem CID144740267
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane
SMILESC=C(N)/C=C(\N)C1CCN(C(=O)c2ccccc2)C1.CC.CCC
InChIInChI=1S/C15H19N3O.C3H8.C2H6/c1-11(16)9-14(17)13-7-8-18(10-13)15(19)12-5-3-2-4-6-12;1-3-2;1-2/h2-6,9,13H,1,7-8,10,16-17H2;3H2,1-2H3;1-2H3/b14-9-;;
InChIKeyQBFMDQDXVTWCNN-SLYOBIJPSA-N
XLogP3.91
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane?
The IUPAC name of [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane (CID 144740267) is [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane.
What is the SMILES notation for [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane?
The canonical SMILES for [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane is C=C(N)/C=C(\N)C1CCN(C(=O)c2ccccc2)C1.CC.CCC.
What is the InChIKey of [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane?
The InChIKey is QBFMDQDXVTWCNN-SLYOBIJPSA-N. The full InChI is InChI=1S/C15H19N3O.C3H8.C2H6/c1-11(16)9-14(17)13-7-8-18(10-13)15(19)12-5-3-2-4-6-12;1-3-2;1-2/h2-6,9,13H,1,7-8,10,16-17H2;3H2,1-2H3;1-2H3/b14-9-;;.
What are the key properties of [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane?
[3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane has a molecular weight of 331.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1Z)-1,3-diaminobuta-1,3-dienyl]pyrrolidin-1-yl]-phenylmethanone;ethane;propane is sourced from PubChem (CID 144740267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).