(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride

C24H27ClN4O3 — CID 108841639

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-17-4-3-5-21(18(17)2)28-10-8-27(9-11-28)15-20(13-25)24(29)26-14-19-6-7-22-23(12-19)31-16-30-22;/h3-7,12,15H,8-11,14,16H2,1-2H3,(H,26,29);1H/b20-15-;
InChIKeyINOMGIUKEPBQOD-CRDKNBMZSA-N
MW454.96 g/mol
LogP3.30
Rot. Bonds5

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride (PubChem CID 108841639) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
PubChem CID108841639
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.Cl
InChIInChI=1S/C24H26N4O3.ClH/c1-17-4-3-5-21(18(17)2)28-10-8-27(9-11-28)15-20(13-25)24(29)26-14-19-6-7-22-23(12-19)31-16-30-22;/h3-7,12,15H,8-11,14,16H2,1-2H3,(H,26,29);1H/b20-15-;
InChIKeyINOMGIUKEPBQOD-CRDKNBMZSA-N
XLogP3.30
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108508619
(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841480
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841713
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822699

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride (CID 108841639) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.Cl.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
The InChIKey is INOMGIUKEPBQOD-CRDKNBMZSA-N. The full InChI is InChI=1S/C24H26N4O3.ClH/c1-17-4-3-5-21(18(17)2)28-10-8-27(9-11-28)15-20(13-25)24(29)26-14-19-6-7-22-23(12-19)31-16-30-22;/h3-7,12,15H,8-11,14,16H2,1-2H3,(H,26,29);1H/b20-15-;.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride has a molecular weight of 454.96 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 108841639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).