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

C22H28ClN5O — CID 6885952

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H28ClN5O/c1-26(2)20-9-7-18(8-10-20)15-24-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-4-6-21(19)23/h3-10,15H,11-14,16-17H2,1-2H3,(H,25,29)/b24-15+
InChIKeyJUNBJYJSKPQFGT-BUVRLJJBSA-N
MW413.95 g/mol
LogP2.67
Rot. Bonds7

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

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (PubChem CID 6885952) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
PubChem CID6885952
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
SMILESCN(C)c1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H28ClN5O/c1-26(2)20-9-7-18(8-10-20)15-24-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-4-6-21(19)23/h3-10,15H,11-14,16-17H2,1-2H3,(H,25,29)/b24-15+
InChIKeyJUNBJYJSKPQFGT-BUVRLJJBSA-N
XLogP2.67
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.67
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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Related Compounds

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 3766448
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-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 6290155
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-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1-[2-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]piperidine-4-carboxamide
CID 171984113
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6887785
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(2-chloro-3-phenylprop-2-enylidene)amino]acetamide
CID 4300448
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
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-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135416263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide (CID 6885952) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide is CN(C)c1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
The InChIKey is JUNBJYJSKPQFGT-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-26(2)20-9-7-18(8-10-20)15-24-25-22(29)17-28-13-11-27(12-14-28)16-19-5-3-4-6-21(19)23/h3-10,15H,11-14,16-17H2,1-2H3,(H,25,29)/b24-15+.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide has a molecular weight of 413.95 g/mol, XLogP of 2.67, 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-(dimethylamino)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6885952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).