2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C20H21ClI2N4O2 — CID 135416263

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C20H21ClI2N4O2/c21-17-4-2-1-3-14(17)12-26-5-7-27(8-6-26)13-19(28)25-24-11-15-9-16(22)10-18(23)20(15)29/h1-4,9-11,29H,5-8,12-13H2,(H,25,28)/b24-11+
InChIKeyLWBISAHWYSARQC-BHGWPJFGSA-N
MW638.68 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 135416263) has the molecular formula C20H21ClI2N4O2 and a molecular weight of 638.68 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
PubChem CID135416263
Molecular FormulaC20H21ClI2N4O2
Molecular Weight638.68 g/mol
Exact Mass637.94
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C20H21ClI2N4O2/c21-17-4-2-1-3-14(17)12-26-5-7-27(8-6-26)13-19(28)25-24-11-15-9-16(22)10-18(23)20(15)29/h1-4,9-11,29H,5-8,12-13H2,(H,25,28)/b24-11+
InChIKeyLWBISAHWYSARQC-BHGWPJFGSA-N
XLogP3.52
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4194435
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135635808
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887474
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6885049
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785
2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4164153
2-chloro-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 137066622
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6885952
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 135416263) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The InChIKey is LWBISAHWYSARQC-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21ClI2N4O2/c21-17-4-2-1-3-14(17)12-26-5-7-27(8-6-26)13-19(28)25-24-11-15-9-16(22)10-18(23)20(15)29/h1-4,9-11,29H,5-8,12-13H2,(H,25,28)/b24-11+.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 638.68 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135416263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).