N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine

C14H20N2 — CID 130216409

IUPACN-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine
SMILESC#C/C=C/N=C(\C=C)C1(C)CCN(C)CC1
InChIInChI=1S/C14H20N2/c1-5-7-10-15-13(6-2)14(3)8-11-16(4)12-9-14/h1,6-7,10H,2,8-9,11-12H2,3-4H3/b10-7+,15-13+
InChIKeySYKZIONZQLIWIS-GRVINKSSSA-N
MW216.33 g/mol
LogP2.49
Rot. Bonds3

About N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine

N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine (PubChem CID 130216409) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine
PubChem CID130216409
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC NameN-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine
SMILESC#C/C=C/N=C(\C=C)C1(C)CCN(C)CC1
InChIInChI=1S/C14H20N2/c1-5-7-10-15-13(6-2)14(3)8-11-16(4)12-9-14/h1,6-7,10H,2,8-9,11-12H2,3-4H3/b10-7+,15-13+
InChIKeySYKZIONZQLIWIS-GRVINKSSSA-N
XLogP2.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine?
The IUPAC name of N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine (CID 130216409) is N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine?
The canonical SMILES for N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine is C#C/C=C/N=C(\C=C)C1(C)CCN(C)CC1.
What is the InChIKey of N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine?
The InChIKey is SYKZIONZQLIWIS-GRVINKSSSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-7-10-15-13(6-2)14(3)8-11-16(4)12-9-14/h1,6-7,10H,2,8-9,11-12H2,3-4H3/b10-7+,15-13+.
What are the key properties of N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine?
N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine has a molecular weight of 216.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-1-en-3-ynyl]-1-(1,4-dimethylpiperidin-4-yl)prop-2-en-1-imine is sourced from PubChem (CID 130216409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).