(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

C19H27N5O — CID 108851136

IUPAC(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)c(C)c1
InChIInChI=1S/C19H27N5O/c1-14-10-15(2)18(16(3)11-14)22-19(25)17(12-21)13-24-8-6-23(5-4-20)7-9-24/h10-11,13H,4-9,20H2,1-3H3,(H,22,25)/b17-13-
InChIKeyMSLYUZOIAWYLBD-LGMDPLHJSA-N
MW341.46 g/mol
LogP1.53
Rot. Bonds5

About (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide

(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (PubChem CID 108851136) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
PubChem CID108851136
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)c(C)c1
InChIInChI=1S/C19H27N5O/c1-14-10-15(2)18(16(3)11-14)22-19(25)17(12-21)13-24-8-6-23(5-4-20)7-9-24/h10-11,13H,4-9,20H2,1-3H3,(H,22,25)/b17-13-
InChIKeyMSLYUZOIAWYLBD-LGMDPLHJSA-N
XLogP1.53
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-morpholin-4-yl-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851082
methyl 4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperazine-1-carboxylate
CID 108851371
3-[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816178
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
ethyl 1-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperidine-3-carboxylate
CID 108851166
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843412
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-cyclododecylprop-2-enamide
CID 108862640
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847406
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(3,5-dimethylanilino)prop-2-enenitrile
CID 108864132
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841480
(Z)-2-cyano-3-(ethylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851162
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide (CID 108851136) is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)c(C)c1.
What is the InChIKey of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
The InChIKey is MSLYUZOIAWYLBD-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H27N5O/c1-14-10-15(2)18(16(3)11-14)22-19(25)17(12-21)13-24-8-6-23(5-4-20)7-9-24/h10-11,13H,4-9,20H2,1-3H3,(H,22,25)/b17-13-.
What are the key properties of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide?
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108851136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).