1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride

C22H29ClN4O3 — CID 108832351

IUPAC1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCC(C(=O)O)CC3)CC2)c1C.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-16-4-3-5-20(17(16)2)25-12-10-24(11-13-25)15-19(14-23)21(27)26-8-6-18(7-9-26)22(28)29;/h3-5,15,18H,6-13H2,1-2H3,(H,28,29);1H/b19-15-;
InChIKeyHTVMOYSWMLGQNG-HVENRQQKSA-N
MW432.95 g/mol
LogP2.58
Rot. Bonds4

About 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride

1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 108832351) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID108832351
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCC(C(=O)O)CC3)CC2)c1C.Cl
InChIInChI=1S/C22H28N4O3.ClH/c1-16-4-3-5-20(17(16)2)25-12-10-24(11-13-25)15-19(14-23)21(27)26-8-6-18(7-9-26)22(28)29;/h3-5,15,18H,6-13H2,1-2H3,(H,28,29);1H/b19-15-;
InChIKeyHTVMOYSWMLGQNG-HVENRQQKSA-N
XLogP2.58
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.58
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'}

Analyze 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;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

(Z)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820067
(Z)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enenitrile;hydrochloride
CID 108830867
1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832353
1-[(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832332
(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
2-[[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]amino]-3-methylbutanoic acid;hydrochloride
CID 108845700
ethyl 1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831242
(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
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetyl]piperidine-4-carboxamide
CID 108532094

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride (CID 108832351) is 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride is Cc1cccc(N2CCN(/C=C(/C#N)C(=O)N3CCC(C(=O)O)CC3)CC2)c1C.Cl.
What is the InChIKey of 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is HTVMOYSWMLGQNG-HVENRQQKSA-N. The full InChI is InChI=1S/C22H28N4O3.ClH/c1-16-4-3-5-20(17(16)2)25-12-10-24(11-13-25)15-19(14-23)21(27)26-8-6-18(7-9-26)22(28)29;/h3-5,15,18H,6-13H2,1-2H3,(H,28,29);1H/b19-15-;.
What are the key properties of 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enoyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 108832351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).