2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

C21H25ClN4O2 — CID 6880960

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-28-19-8-6-17(7-9-19)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-4-2-3-5-20(18)22/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeySDVHWOGUNCHSPB-OEAKJJBVSA-N
MW400.91 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6880960) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID6880960
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-28-19-8-6-17(7-9-19)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-4-2-3-5-20(18)22/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeySDVHWOGUNCHSPB-OEAKJJBVSA-N
XLogP2.62
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 6880960) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is SDVHWOGUNCHSPB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-28-19-8-6-17(7-9-19)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-4-2-3-5-20(18)22/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 400.91 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 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)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6880960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).