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

C24H25N5O4 — CID 108818911

IUPAC(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-17(30)26-20-3-5-21(6-4-20)27-24(31)19(13-25)15-29-10-8-28(9-11-29)14-18-2-7-22-23(12-18)33-16-32-22/h2-7,12,15H,8-11,14,16H2,1H3,(H,26,30)(H,27,31)/b19-15-
InChIKeyJGNXSUDZFNYLFN-CYVLTUHYSA-N
MW447.50 g/mol
LogP2.54
Rot. Bonds6

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

(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide (PubChem CID 108818911) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
PubChem CID108818911
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H25N5O4/c1-17(30)26-20-3-5-21(6-4-20)27-24(31)19(13-25)15-29-10-8-28(9-11-29)14-18-2-7-22-23(12-18)33-16-32-22/h2-7,12,15H,8-11,14,16H2,1H3,(H,26,30)(H,27,31)/b19-15-
InChIKeyJGNXSUDZFNYLFN-CYVLTUHYSA-N
XLogP2.54
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.54
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'}

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Related Compounds

(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]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
CID 108841289
(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-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822699
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829399
(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-(1-adamantyl)ethyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108842743
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817290
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834974

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide (CID 108818911) is (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
The InChIKey is JGNXSUDZFNYLFN-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-17(30)26-20-3-5-21(6-4-20)27-24(31)19(13-25)15-29-10-8-28(9-11-29)14-18-2-7-22-23(12-18)33-16-32-22/h2-7,12,15H,8-11,14,16H2,1H3,(H,26,30)(H,27,31)/b19-15-.
What are the key properties of (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide?
(Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide has a molecular weight of 447.50 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108818911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).