(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile

C20H27N5O — CID 108820067

IUPAC(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCNCC3)CC2)c1C
InChIInChI=1S/C20H27N5O/c1-16-4-3-5-19(17(16)2)24-12-10-23(11-13-24)15-18(14-21)20(26)25-8-6-22-7-9-25/h3-5,15,22H,6-13H2,1-2H3/b18-15-
InChIKeyRXONFTUPFPDMGT-SDXDJHTJSA-N
MW353.47 g/mol
LogP1.26
Rot. Bonds3

About (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108820067) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108820067
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCNCC3)CC2)c1C
InChIInChI=1S/C20H27N5O/c1-16-4-3-5-19(17(16)2)24-12-10-23(11-13-24)15-18(14-21)20(26)25-8-6-22-7-9-25/h3-5,15,22H,6-13H2,1-2H3/b18-15-
InChIKeyRXONFTUPFPDMGT-SDXDJHTJSA-N
XLogP1.26
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
CID 108832351
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
CID 108830867
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844582
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
(Z)-N-butan-2-yl-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide;hydrochloride
CID 108834578
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-nitrophenyl)prop-2-enamide
CID 108816711

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108820067) is (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCNCC3)CC2)c1C.
What is the InChIKey of (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is RXONFTUPFPDMGT-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H27N5O/c1-16-4-3-5-19(17(16)2)24-12-10-23(11-13-24)15-18(14-21)20(26)25-8-6-22-7-9-25/h3-5,15,22H,6-13H2,1-2H3/b18-15-.
What are the key properties of (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 353.47 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108820067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).