(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C17H22N2O3 — CID 39201028

IUPAC(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O3/c1-13(14(2)17(21)22)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22)/b14-13-
InChIKeyUOCOECDJCBFWNB-YPKPFQOOSA-N
MW302.37 g/mol
LogP1.75
Rot. Bonds4

About (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 39201028) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID39201028
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O3/c1-13(14(2)17(21)22)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22)/b14-13-
InChIKeyUOCOECDJCBFWNB-YPKPFQOOSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 39201028) is (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UOCOECDJCBFWNB-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-13(14(2)17(21)22)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,21,22)/b14-13-.
What are the key properties of (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-benzylpiperazin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 39201028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).