(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide

C17H23N4O+ — CID 7711309

IUPAC(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
SMILESC[NH+]1CCN(/C=C(\C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C17H22N4O/c1-20-9-11-21(12-10-20)14-16(13-18)17(22)19-8-7-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,19,22)/p+1/b16-14+
InChIKeyIYZDYXBAJGNBSQ-JQIJEIRASA-O
MW299.40 g/mol
LogP-0.42
Rot. Bonds5

About (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide

(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 7711309) has the molecular formula C17H23N4O+ and a molecular weight of 299.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID7711309
Molecular FormulaC17H23N4O+
Molecular Weight299.40 g/mol
Exact Mass299.19
IUPAC Name(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide
SMILESC[NH+]1CCN(/C=C(\C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C17H22N4O/c1-20-9-11-21(12-10-20)14-16(13-18)17(22)19-8-7-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,19,22)/p+1/b16-14+
InChIKeyIYZDYXBAJGNBSQ-JQIJEIRASA-O
XLogP-0.42
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 108835203
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836202
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835124
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide (CID 7711309) is (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide is C[NH+]1CCN(/C=C(\C#N)C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is IYZDYXBAJGNBSQ-JQIJEIRASA-O. The full InChI is InChI=1S/C17H22N4O/c1-20-9-11-21(12-10-20)14-16(13-18)17(22)19-8-7-15-5-3-2-4-6-15/h2-6,14H,7-12H2,1H3,(H,19,22)/p+1/b16-14+.
What are the key properties of (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide?
(E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 299.40 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methylpiperazin-4-ium-1-yl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 7711309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).