(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide

C29H30N4O4 — CID 142829841

IUPAC(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C29H30N4O4/c1-20-3-9-24(10-4-20)31-29(36)28(27(19-30)33-17-15-32(16-18-33)21(2)34)37-26-13-7-23(8-14-26)22-5-11-25(35)12-6-22/h3-14,19,30,35H,15-18H2,1-2H3,(H,31,36)/b28-27-,30-19+
InChIKeyDFXOKEKMWIHNOP-BXSGSQLQSA-N
MW498.58 g/mol
LogP4.41
Rot. Bonds7

About (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide

(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide (PubChem CID 142829841) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
PubChem CID142829841
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
SMILES[H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C29H30N4O4/c1-20-3-9-24(10-4-20)31-29(36)28(27(19-30)33-17-15-32(16-18-33)21(2)34)37-26-13-7-23(8-14-26)22-5-11-25(35)12-6-22/h3-14,19,30,35H,15-18H2,1-2H3,(H,31,36)/b28-27-,30-19+
InChIKeyDFXOKEKMWIHNOP-BXSGSQLQSA-N
XLogP4.41
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.41
H-Bond Donors ≤ 53
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

4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
CID 142829916
(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)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-morpholin-4-ylbut-2-enamide
CID 142829790
(Z)-3-amino-4-imino-N-(4-methylphenyl)-2-(4-phenylphenoxy)but-2-enamide
CID 142829783
(Z)-N-(4-chlorophenyl)-3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[4-[4-fluoro-2-(methoxymethoxy)phenyl]phenoxy]-4-iminobut-2-enamide
CID 142829810
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
CID 145478979
4-(4-hydroxyphenyl)phenol;methyl [4-(4-methylphenyl)phenyl] carbonate
CID 161066269
2-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methylphenyl)acetamide
CID 71095079
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide?
The IUPAC name of (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide (CID 142829841) is (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide.
What is the SMILES notation for (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide?
The canonical SMILES for (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide is [H]/N=C/C(=C(/Oc1ccc(-c2ccc(O)cc2)cc1)C(=O)Nc1ccc(C)cc1)N1CCN(C(C)=O)CC1.
What is the InChIKey of (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide?
The InChIKey is DFXOKEKMWIHNOP-BXSGSQLQSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20-3-9-24(10-4-20)31-29(36)28(27(19-30)33-17-15-32(16-18-33)21(2)34)37-26-13-7-23(8-14-26)22-5-11-25(35)12-6-22/h3-14,19,30,35H,15-18H2,1-2H3,(H,31,36)/b28-27-,30-19+.
What are the key properties of (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide?
(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide has a molecular weight of 498.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide is sourced from PubChem (CID 142829841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).