(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile

C22H27N5O4 — CID 108841289

IUPAC(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C22H27N5O4/c1-17(28)26-8-10-27(11-9-26)22(29)19(13-23)15-25-6-4-24(5-7-25)14-18-2-3-20-21(12-18)31-16-30-20/h2-3,12,15H,4-11,14,16H2,1H3/b19-15-
InChIKeyBGIXAUSGBSIGTB-CYVLTUHYSA-N
MW425.49 g/mol
LogP0.63
Rot. Bonds4

About (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile (PubChem CID 108841289) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
PubChem CID108841289
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile
SMILESCC(=O)N1CCN(C(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C22H27N5O4/c1-17(28)26-8-10-27(11-9-26)22(29)19(13-23)15-25-6-4-24(5-7-25)14-18-2-3-20-21(12-18)31-16-30-20/h2-3,12,15H,4-11,14,16H2,1H3/b19-15-
InChIKeyBGIXAUSGBSIGTB-CYVLTUHYSA-N
XLogP0.63
TPSA89.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.63
H-Bond Donors ≤ 50
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)-N-(4-acetamidophenyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 108818911
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834974
(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-(4-fluorophenyl)prop-2-enamide
CID 98369566
(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)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824562
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 8721805
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108829026
(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-(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)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile (CID 108841289) is (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile is CC(=O)N1CCN(C(=O)/C(C#N)=C\N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile?
The InChIKey is BGIXAUSGBSIGTB-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-17(28)26-8-10-27(11-9-26)22(29)19(13-23)15-25-6-4-24(5-7-25)14-18-2-3-20-21(12-18)31-16-30-20/h2-3,12,15H,4-11,14,16H2,1H3/b19-15-.
What are the key properties of (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile?
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile has a molecular weight of 425.49 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-enenitrile is sourced from PubChem (CID 108841289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).