(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile

C12H21N3 — CID 134923685

IUPAC(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile
SMILESCCN(CC)/C(=C\C#N)N1CCCCC1
InChIInChI=1S/C12H21N3/c1-3-14(4-2)12(8-9-13)15-10-6-5-7-11-15/h8H,3-7,10-11H2,1-2H3/b12-8+
InChIKeyQUAGNTNMLDIZOR-XYOKQWHBSA-N
MW207.32 g/mol
LogP2.18
Rot. Bonds4

About (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile

(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile (PubChem CID 134923685) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile
PubChem CID134923685
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile
SMILESCCN(CC)/C(=C\C#N)N1CCCCC1
InChIInChI=1S/C12H21N3/c1-3-14(4-2)12(8-9-13)15-10-6-5-7-11-15/h8H,3-7,10-11H2,1-2H3/b12-8+
InChIKeyQUAGNTNMLDIZOR-XYOKQWHBSA-N
XLogP2.18
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-3-piperidin-1-ylprop-2-enenitrile
CID 12708340
(Z)-3-amino-3-piperidin-1-ylprop-2-enenitrile
CID 12708342
(E)-3-(dimethylamino)-3-piperidin-1-ylprop-2-enenitrile
CID 134988491
1-(1-Piperidin-1-ylprop-1-enyl)piperidine
CID 13561374
1-Piperidin-1-ylprop-1-en-1-amine
CID 66782408
3-Amino-3-(piperidin-1-yl)prop-2-enenitrile
CID 71343804

Frequently Asked Questions

What is the IUPAC name of (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile (CID 134923685) is (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile is CCN(CC)/C(=C\C#N)N1CCCCC1.
What is the InChIKey of (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile?
The InChIKey is QUAGNTNMLDIZOR-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H21N3/c1-3-14(4-2)12(8-9-13)15-10-6-5-7-11-15/h8H,3-7,10-11H2,1-2H3/b12-8+.
What are the key properties of (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile?
(E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile has a molecular weight of 207.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(diethylamino)-3-piperidin-1-ylprop-2-enenitrile is sourced from PubChem (CID 134923685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).