(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide

C14H20N3O+ — CID 7769657

IUPAC(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C14H19N3O/c1-16-9-11-17(12-10-16)15-14(18)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,15,18)/p+1/b8-7+
InChIKeyJCJTUFTYUOFWQT-BQYQJAHWSA-O
MW246.33 g/mol
LogP-0.44
Rot. Bonds3

About (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide

(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide (PubChem CID 7769657) has the molecular formula C14H20N3O+ and a molecular weight of 246.33 g/mol. Its IUPAC name is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
PubChem CID7769657
Molecular FormulaC14H20N3O+
Molecular Weight246.33 g/mol
Exact Mass246.16
IUPAC Name(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C14H19N3O/c1-16-9-11-17(12-10-16)15-14(18)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,15,18)/p+1/b8-7+
InChIKeyJCJTUFTYUOFWQT-BQYQJAHWSA-O
XLogP-0.44
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide (CID 7769657) is (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide is C[NH+]1CCN(NC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide?
The InChIKey is JCJTUFTYUOFWQT-BQYQJAHWSA-O. The full InChI is InChI=1S/C14H19N3O/c1-16-9-11-17(12-10-16)15-14(18)8-7-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H,15,18)/p+1/b8-7+.
What are the key properties of (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide?
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide has a molecular weight of 246.33 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 7769657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).