2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride

C36H36Cl2N6O5 — CID 141231595

IUPAC2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)NN=Cc1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C36H35ClN6O5.ClH/c37-30-11-14-31(15-12-30)46-25-27-6-8-28(9-7-27)36-39-35(48-41-36)23-43-18-16-42(17-19-43)22-34(45)40-38-21-29-10-13-32(20-33(29)44)47-24-26-4-2-1-3-5-26;/h1-15,20-21,44H,16-19,22-25H2,(H,40,45);1H
InChIKeyIQLCBGLSTCFFNO-UHFFFAOYSA-N
MW703.63 g/mol
LogP5.94
Rot. Bonds13

About 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride

2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride (PubChem CID 141231595) has the molecular formula C36H36Cl2N6O5 and a molecular weight of 703.63 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride
PubChem CID141231595
Molecular FormulaC36H36Cl2N6O5
Molecular Weight703.63 g/mol
Exact Mass702.21
IUPAC Name2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)NN=Cc1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C36H35ClN6O5.ClH/c37-30-11-14-31(15-12-30)46-25-27-6-8-28(9-7-27)36-39-35(48-41-36)23-43-18-16-42(17-19-43)22-34(45)40-38-21-29-10-13-32(20-33(29)44)47-24-26-4-2-1-3-5-26;/h1-15,20-21,44H,16-19,22-25H2,(H,40,45);1H
InChIKeyIQLCBGLSTCFFNO-UHFFFAOYSA-N
XLogP5.94
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride?
The IUPAC name of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride (CID 141231595) is 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride?
The canonical SMILES for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride is Cl.O=C(CN1CCN(Cc2nc(-c3ccc(COc4ccc(Cl)cc4)cc3)no2)CC1)NN=Cc1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride?
The InChIKey is IQLCBGLSTCFFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN6O5.ClH/c37-30-11-14-31(15-12-30)46-25-27-6-8-28(9-7-27)36-39-35(48-41-36)23-43-18-16-42(17-19-43)22-34(45)40-38-21-29-10-13-32(20-33(29)44)47-24-26-4-2-1-3-5-26;/h1-15,20-21,44H,16-19,22-25H2,(H,40,45);1H.
What are the key properties of 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride?
2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride has a molecular weight of 703.63 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-[(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]acetamide;hydrochloride is sourced from PubChem (CID 141231595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).