(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

C19H27N5O2 — CID 108847406

IUPAC(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)cc1
InChIInChI=1S/C19H27N5O2/c1-15(16-3-5-18(26-2)6-4-16)22-19(25)17(13-21)14-24-11-9-23(8-7-20)10-12-24/h3-6,14-15H,7-12,20H2,1-2H3,(H,22,25)/b17-14-
InChIKeyJZBWWSTWNLTBSL-VKAVYKQESA-N
MW357.46 g/mol
LogP0.86
Rot. Bonds7

About (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108847406) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108847406
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)cc1
InChIInChI=1S/C19H27N5O2/c1-15(16-3-5-18(26-2)6-4-16)22-19(25)17(13-21)14-24-11-9-23(8-7-20)10-12-24/h3-6,14-15H,7-12,20H2,1-2H3,(H,22,25)/b17-14-
InChIKeyJZBWWSTWNLTBSL-VKAVYKQESA-N
XLogP0.86
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(4-methoxyphenyl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847345
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847382
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847566
(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847442
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
(Z)-2-cyano-3-(ethylamino)-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847432
1-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108847185
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851136
(Z)-3-(2-bromoanilino)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847552

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108847406) is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\N2CCN(CCN)CC2)cc1.
What is the InChIKey of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is JZBWWSTWNLTBSL-VKAVYKQESA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15(16-3-5-18(26-2)6-4-16)22-19(25)17(13-21)14-24-11-9-23(8-7-20)10-12-24/h3-6,14-15H,7-12,20H2,1-2H3,(H,22,25)/b17-14-.
What are the key properties of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 357.46 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).