ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine

C17H33N3 — CID 142137752

IUPACethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine
SMILESC=CC(=N\C=C/C)/C(=N\C)C1CCNCC1.CC.CC
InChIInChI=1S/C13H21N3.2C2H6/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11;2*1-2/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3;2*1-2H3/b8-4-,14-13-,16-12+;;
InChIKeyABMMFZZHSSMATA-RWLFDRAOSA-N
MW279.47 g/mol
LogP4.27
Rot. Bonds4

About ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine

ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine (PubChem CID 142137752) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine.

Molecular Properties

Compound Nameethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine
PubChem CID142137752
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Nameethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine
SMILESC=CC(=N\C=C/C)/C(=N\C)C1CCNCC1.CC.CC
InChIInChI=1S/C13H21N3.2C2H6/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11;2*1-2/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3;2*1-2H3/b8-4-,14-13-,16-12+;;
InChIKeyABMMFZZHSSMATA-RWLFDRAOSA-N
XLogP4.27
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The IUPAC name of ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine (CID 142137752) is ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine.
What is the SMILES notation for ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The canonical SMILES for ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine is C=CC(=N\C=C/C)/C(=N\C)C1CCNCC1.CC.CC.
What is the InChIKey of ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The InChIKey is ABMMFZZHSSMATA-RWLFDRAOSA-N. The full InChI is InChI=1S/C13H21N3.2C2H6/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11;2*1-2/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3;2*1-2H3/b8-4-,14-13-,16-12+;;.
What are the key properties of ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine has a molecular weight of 279.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine is sourced from PubChem (CID 142137752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).