(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide

C18H23N5O3 — CID 108841480

IUPAC(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(CCN)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N5O3/c19-3-4-22-5-7-23(8-6-22)12-15(10-20)18(24)21-11-14-1-2-16-17(9-14)26-13-25-16/h1-2,9,12H,3-8,11,13,19H2,(H,21,24)/b15-12-
InChIKeyIBEXTDIFYYPGPK-QINSGFPZSA-N
MW357.41 g/mol
LogP0.02
Rot. Bonds6

About (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide

(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide (PubChem CID 108841480) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
PubChem CID108841480
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C/N1CCN(CCN)CC1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N5O3/c19-3-4-22-5-7-23(8-6-22)12-15(10-20)18(24)21-11-14-1-2-16-17(9-14)26-13-25-16/h1-2,9,12H,3-8,11,13,19H2,(H,21,24)/b15-12-
InChIKeyIBEXTDIFYYPGPK-QINSGFPZSA-N
XLogP0.02
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide with MolForge

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Related Compounds

(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841713
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108841639
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854292
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98341416
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 98369566
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide (CID 108841480) is (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide is N#C/C(=C/N1CCN(CCN)CC1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
The InChIKey is IBEXTDIFYYPGPK-QINSGFPZSA-N. The full InChI is InChI=1S/C18H23N5O3/c19-3-4-22-5-7-23(8-6-22)12-15(10-20)18(24)21-11-14-1-2-16-17(9-14)26-13-25-16/h1-2,9,12H,3-8,11,13,19H2,(H,21,24)/b15-12-.
What are the key properties of (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide?
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide has a molecular weight of 357.41 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108841480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).