(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride

C22H31ClN4O2 — CID 108830867

IUPAC(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CC(C)OC(C)C3)CC2)c1C.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-16-6-5-7-21(19(16)4)25-10-8-24(9-11-25)15-20(12-23)22(27)26-13-17(2)28-18(3)14-26;/h5-7,15,17-18H,8-11,13-14H2,1-4H3;1H/b20-15-;
InChIKeyPDWZYCPCDYFPQJ-CRDKNBMZSA-N
MW418.97 g/mol
LogP2.89
Rot. Bonds3

About (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride

(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride (PubChem CID 108830867) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
PubChem CID108830867
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CC(C)OC(C)C3)CC2)c1C.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-16-6-5-7-21(19(16)4)25-10-8-24(9-11-25)15-20(12-23)22(27)26-13-17(2)28-18(3)14-26;/h5-7,15,17-18H,8-11,13-14H2,1-4H3;1H/b20-15-;
InChIKeyPDWZYCPCDYFPQJ-CRDKNBMZSA-N
XLogP2.89
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.89
H-Bond Donors ≤ 50
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'}

Analyze (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propan-2-ylprop-2-enamide;hydrochloride
CID 108829748
(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,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
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
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 108853523
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride?
The IUPAC name of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride (CID 108830867) is (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride?
The canonical SMILES for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CC(C)OC(C)C3)CC2)c1C.Cl.
What is the InChIKey of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride?
The InChIKey is PDWZYCPCDYFPQJ-CRDKNBMZSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-16-6-5-7-21(19(16)4)25-10-8-24(9-11-25)15-20(12-23)22(27)26-13-17(2)28-18(3)14-26;/h5-7,15,17-18H,8-11,13-14H2,1-4H3;1H/b20-15-;.
What are the key properties of (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride?
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 108830867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).