(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid

C17H23N3O3 — CID 39201040

IUPAC(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H23N3O3/c1-12(13(2)17(22)23)16(21)18-14-4-6-15(7-5-14)20-10-8-19(3)9-11-20/h4-7H,8-11H2,1-3H3,(H,18,21)(H,22,23)/b13-12-
InChIKeyJLSHEUXMHWXUEZ-SEYXRHQNSA-N
MW317.39 g/mol
LogP1.80
Rot. Bonds4

About (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 39201040) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID39201040
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H23N3O3/c1-12(13(2)17(22)23)16(21)18-14-4-6-15(7-5-14)20-10-8-19(3)9-11-20/h4-7H,8-11H2,1-3H3,(H,18,21)(H,22,23)/b13-12-
InChIKeyJLSHEUXMHWXUEZ-SEYXRHQNSA-N
XLogP1.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2,6-dimethylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108527636
N'-(3-acetamidophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108526491
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-cyclopentyl-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108505990
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
N-[(2-methylphenyl)methyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108984636
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid (CID 39201040) is (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is JLSHEUXMHWXUEZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(13(2)17(22)23)16(21)18-14-4-6-15(7-5-14)20-10-8-19(3)9-11-20/h4-7H,8-11H2,1-3H3,(H,18,21)(H,22,23)/b13-12-.
What are the key properties of (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[4-(4-methylpiperazin-1-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39201040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).