(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide

C26H25ClN4O3 — CID 142829812

IUPAC(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C26H25ClN4O3/c27-20-5-7-21(8-6-20)30-26(33)25(24(17-28)31-15-13-29-14-16-31)34-23-11-3-19(4-12-23)18-1-9-22(32)10-2-18/h1-12,17,28-29,32H,13-16H2,(H,30,33)/b25-24-,28-17+
InChIKeySIJCBRFOMCGSLA-JCJYIAACSA-N
MW476.96 g/mol
LogP4.50
Rot. Bonds7

About (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide

(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide (PubChem CID 142829812) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
PubChem CID142829812
Molecular FormulaC26H25ClN4O3
Molecular Weight476.96 g/mol
Exact Mass476.16
IUPAC Name(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C26H25ClN4O3/c27-20-5-7-21(8-6-20)30-26(33)25(24(17-28)31-15-13-29-14-16-31)34-23-11-3-19(4-12-23)18-1-9-22(32)10-2-18/h1-12,17,28-29,32H,13-16H2,(H,30,33)/b25-24-,28-17+
InChIKeySIJCBRFOMCGSLA-JCJYIAACSA-N
XLogP4.50
TPSA97.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 142829904
tert-butyl 4-[(Z)-4-(4-chloroanilino)-3-[4-(4-hydroxyphenyl)phenoxy]-1-imino-4-oxobut-2-en-2-yl]piperazine-1-carboxylate
CID 142829833
(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
CID 142829841
(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
CID 142829810
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
CID 145478845
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
N-(4-chlorophenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716413
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
4-chlorophenol;piperazine
CID 159117367
N-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-piperazin-1-ylacetamide
CID 171716410

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide?
The IUPAC name of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide (CID 142829812) is (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(Cl)cc1)N1CCNCC1.
What is the InChIKey of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide?
The InChIKey is SIJCBRFOMCGSLA-JCJYIAACSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c27-20-5-7-21(8-6-20)30-26(33)25(24(17-28)31-15-13-29-14-16-31)34-23-11-3-19(4-12-23)18-1-9-22(32)10-2-18/h1-12,17,28-29,32H,13-16H2,(H,30,33)/b25-24-,28-17+.
What are the key properties of (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide?
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide has a molecular weight of 476.96 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 142829812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).