2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide

C20H22ClFN4O — CID 6884979

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1
InChIInChI=1S/C20H22ClFN4O/c21-18-6-4-16(5-7-18)14-25-8-10-26(11-9-25)15-20(27)24-23-13-17-2-1-3-19(22)12-17/h1-7,12-13H,8-11,14-15H2,(H,24,27)/b23-13+
InChIKeyRGERTWFWICBEPW-YDZHTSKRSA-N
MW388.87 g/mol
LogP2.75
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide (PubChem CID 6884979) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
PubChem CID6884979
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1
InChIInChI=1S/C20H22ClFN4O/c21-18-6-4-16(5-7-18)14-25-8-10-26(11-9-25)15-20(27)24-23-13-17-2-1-3-19(22)12-17/h1-7,12-13H,8-11,14-15H2,(H,24,27)/b23-13+
InChIKeyRGERTWFWICBEPW-YDZHTSKRSA-N
XLogP2.75
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide (CID 6884979) is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N/N=C/c1cccc(F)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
The InChIKey is RGERTWFWICBEPW-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c21-18-6-4-16(5-7-18)14-25-8-10-26(11-9-25)15-20(27)24-23-13-17-2-1-3-19(22)12-17/h1-7,12-13H,8-11,14-15H2,(H,24,27)/b23-13+.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide?
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide has a molecular weight of 388.87 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6884979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).