(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide

C36H41N5O3 — CID 177002913

IUPAC(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)c1ccc(N2CCC(N3CCC(c4ccc(C5CCOC5=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C36H41N5O3/c37-33(31-3-1-2-4-34(31)42)23-32(35(38)39)27-9-11-28(12-10-27)41-20-15-29(16-21-41)40-18-13-25(14-19-40)24-5-7-26(8-6-24)30-17-22-44-36(30)43/h1-12,23,25,29-30,37,42H,13-22H2,(H3,38,39)/b32-23-,37-33-
InChIKeyJCSBTQHKFIXPBY-MMRSJMICSA-N
MW591.76 g/mol
LogP5.66
Rot. Bonds8

About (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide

(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide (PubChem CID 177002913) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
PubChem CID177002913
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide
SMILES[H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)c1ccc(N2CCC(N3CCC(c4ccc(C5CCOC5=O)cc4)CC3)CC2)cc1
InChIInChI=1S/C36H41N5O3/c37-33(31-3-1-2-4-34(31)42)23-32(35(38)39)27-9-11-28(12-10-27)41-20-15-29(16-21-41)40-18-13-25(14-19-40)24-5-7-26(8-6-24)30-17-22-44-36(30)43/h1-12,23,25,29-30,37,42H,13-22H2,(H3,38,39)/b32-23-,37-33-
InChIKeyJCSBTQHKFIXPBY-MMRSJMICSA-N
XLogP5.66
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide with MolForge

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Related Compounds

2-[4-[3-[4-[4-[(Z)-1-amino-4-(2-hydroxyphenyl)-1,4-diiminobut-2-en-2-yl]phenyl]piperidin-1-yl]azetidin-1-yl]phenoxy]-N-methyl-5-oxopentanamide
CID 177002991
(Z)-4-(2-hydroxyphenyl)-4-imino-N'-methyl-2-[4-(4-oxopiperidin-1-yl)phenyl]but-2-enimidamide
CID 177003155
2-[4-[4-[[4-[4-[(Z)-1-amino-1,4-diimino-4-phenylbut-2-en-2-yl]phenyl]piperidin-1-yl]methyl]piperidin-1-yl]phenoxy]butanamide
CID 177003114
(E)-2-[4-(4-formylphenyl)piperazin-1-yl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide
CID 155740776
2-(2-hydroxy-6-oxopiperidin-3-yl)-7-[4-[4-[4-[(2E)-2-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3-iminopyrrol-1-yl]phenyl]piperidin-1-yl]piperidin-1-yl]-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 177338956
4-[(3R)-2-oxooxolan-3-yl]benzoic acid
CID 86754139
3-[4-[1-[1-(4-aminophenyl)piperidin-4-yl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 177197826
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
1-phenyl-4-[1-(4-phenylcyclohexyl)piperidin-4-yl]piperazine
CID 1317152
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 177002980
3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]phenoxy]piperidine-2,6-dione
CID 171038136
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide?
The IUPAC name of (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide (CID 177002913) is (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide.
What is the SMILES notation for (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide?
The canonical SMILES for (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide is [H]/N=C(N)/C(=C\C(=N\[H])c1ccccc1O)c1ccc(N2CCC(N3CCC(c4ccc(C5CCOC5=O)cc4)CC3)CC2)cc1.
What is the InChIKey of (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide?
The InChIKey is JCSBTQHKFIXPBY-MMRSJMICSA-N. The full InChI is InChI=1S/C36H41N5O3/c37-33(31-3-1-2-4-34(31)42)23-32(35(38)39)27-9-11-28(12-10-27)41-20-15-29(16-21-41)40-18-13-25(14-19-40)24-5-7-26(8-6-24)30-17-22-44-36(30)43/h1-12,23,25,29-30,37,42H,13-22H2,(H3,38,39)/b32-23-,37-33-.
What are the key properties of (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide?
(Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide has a molecular weight of 591.76 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-hydroxyphenyl)-4-imino-2-[4-[4-[4-[4-(2-oxooxolan-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]phenyl]but-2-enimidamide is sourced from PubChem (CID 177002913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).