azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid

C17H25N3O5 — CID 173292352

IUPACazane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1N1CCN(C(C)OC(=O)/C=C/C(=O)O)CC1.N
InChIInChI=1S/C17H22N2O5.H3N/c1-13(24-17(22)8-7-16(20)21)18-9-11-19(12-10-18)14-5-3-4-6-15(14)23-2;/h3-8,13H,9-12H2,1-2H3,(H,20,21);1H3/b8-7+;
InChIKeyLOJCRKPQSKUPFZ-USRGLUTNSA-N
MW351.40 g/mol
LogP1.51
Rot. Bonds6

About azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid

azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 173292352) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Nameazane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid
PubChem CID173292352
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameazane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid
SMILESCOc1ccccc1N1CCN(C(C)OC(=O)/C=C/C(=O)O)CC1.N
InChIInChI=1S/C17H22N2O5.H3N/c1-13(24-17(22)8-7-16(20)21)18-9-11-19(12-10-18)14-5-3-4-6-15(14)23-2;/h3-8,13H,9-12H2,1-2H3,(H,20,21);1H3/b8-7+;
InChIKeyLOJCRKPQSKUPFZ-USRGLUTNSA-N
XLogP1.51
TPSA114.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-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

Related Compounds

(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutanoic acid
CID 22681684
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 47016293
(1S,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 46832946
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylpropanamide
CID 17392933
5-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 20989921
4-(2-methoxyphenyl)piperazine-1-carbaldehyde;2-methylpropane
CID 176933740
N-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 17445171
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 46614027
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
2-[4-(2-methoxyphenyl)piperazin-1-yl]butanamide
CID 62901603
1-carbazol-9-yl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 17122032

Frequently Asked Questions

What is the IUPAC name of azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid (CID 173292352) is azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid is COc1ccccc1N1CCN(C(C)OC(=O)/C=C/C(=O)O)CC1.N.
What is the InChIKey of azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is LOJCRKPQSKUPFZ-USRGLUTNSA-N. The full InChI is InChI=1S/C17H22N2O5.H3N/c1-13(24-17(22)8-7-16(20)21)18-9-11-19(12-10-18)14-5-3-4-6-15(14)23-2;/h3-8,13H,9-12H2,1-2H3,(H,20,21);1H3/b8-7+;.
What are the key properties of azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid?
azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-4-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173292352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).