(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide

C20H28N4O3 — CID 108844582

IUPAC(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N(CCO)CCO)CC2)c1C
InChIInChI=1S/C20H28N4O3/c1-16-4-3-5-19(17(16)2)23-8-6-22(7-9-23)15-18(14-21)20(27)24(10-12-25)11-13-26/h3-5,15,25-26H,6-13H2,1-2H3/b18-15-
InChIKeyBDMBCUXFXAMTCI-SDXDJHTJSA-N
MW372.47 g/mol
LogP0.65
Rot. Bonds7

About (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide (PubChem CID 108844582) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
PubChem CID108844582
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N(CCO)CCO)CC2)c1C
InChIInChI=1S/C20H28N4O3/c1-16-4-3-5-19(17(16)2)23-8-6-22(7-9-23)15-18(14-21)20(27)24(10-12-25)11-13-26/h3-5,15,25-26H,6-13H2,1-2H3/b18-15-
InChIKeyBDMBCUXFXAMTCI-SDXDJHTJSA-N
XLogP0.65
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.65
H-Bond Donors ≤ 52
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'}

Analyze (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844338
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(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-hydroxyphenyl)prop-2-enamide
CID 108855389
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851296
1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
CID 108832351
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
CID 108830867
(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)-3-(4-benzylpiperidin-1-yl)-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844353

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide (CID 108844582) is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)N(CCO)CCO)CC2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
The InChIKey is BDMBCUXFXAMTCI-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-4-3-5-19(17(16)2)23-8-6-22(7-9-23)15-18(14-21)20(27)24(10-12-25)11-13-26/h3-5,15,25-26H,6-13H2,1-2H3/b18-15-.
What are the key properties of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N,N-bis(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 108844582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).