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

C13H21N3 — CID 142137753

IUPAC1-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
InChIInChI=1S/C13H21N3/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3/b8-4-,14-13-,16-12+
InChIKeyNJUGDJUTRTZQDS-WQYNUUHBSA-N
MW219.33 g/mol
LogP2.22
Rot. Bonds4

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

1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine (PubChem CID 142137753) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine.

Molecular Properties

Compound Name1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine
PubChem CID142137753
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-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
InChIInChI=1S/C13H21N3/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3/b8-4-,14-13-,16-12+
InChIKeyNJUGDJUTRTZQDS-WQYNUUHBSA-N
XLogP2.22
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.22
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 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The IUPAC name of 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine (CID 142137753) is 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 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The canonical SMILES for 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.
What is the InChIKey of 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
The InChIKey is NJUGDJUTRTZQDS-WQYNUUHBSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-8-16-12(5-2)13(14-3)11-6-9-15-10-7-11/h4-5,8,11,15H,2,6-7,9-10H2,1,3H3/b8-4-,14-13-,16-12+.
What are the key properties of 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine?
1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine has a molecular weight of 219.33 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-piperidin-4-yl-2-N-[(Z)-prop-1-enyl]but-3-ene-1,2-diimine is sourced from PubChem (CID 142137753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).