N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide

C25H28ClN5O3 — CID 50802552

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide
SMILESC=CCn1c(=O)c(=O)n(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C25H28ClN5O3/c1-2-11-30-21-8-3-4-9-22(21)31(25(34)24(30)33)18-23(32)27-10-12-28-13-15-29(16-14-28)20-7-5-6-19(26)17-20/h2-9,17H,1,10-16,18H2,(H,27,32)
InChIKeyKWVVMTMZGSAANX-UHFFFAOYSA-N
MW481.98 g/mol
LogP1.94
Rot. Bonds8

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide (PubChem CID 50802552) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide
PubChem CID50802552
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide
SMILESC=CCn1c(=O)c(=O)n(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C25H28ClN5O3/c1-2-11-30-21-8-3-4-9-22(21)31(25(34)24(30)33)18-23(32)27-10-12-28-13-15-29(16-14-28)20-7-5-6-19(26)17-20/h2-9,17H,1,10-16,18H2,(H,27,32)
InChIKeyKWVVMTMZGSAANX-UHFFFAOYSA-N
XLogP1.94
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]butanamide;trihydrochloride
CID 119903745
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 46357411
2-[4-[(4-chlorophenyl)methyl]-2,3-dioxoquinoxalin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46357370
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324439
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 50802468
2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 50802505
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 46369277
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39052113
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide (CID 50802552) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide is C=CCn1c(=O)c(=O)n(CC(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide?
The InChIKey is KWVVMTMZGSAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-2-11-30-21-8-3-4-9-22(21)31(25(34)24(30)33)18-23(32)27-10-12-28-13-15-29(16-14-28)20-7-5-6-19(26)17-20/h2-9,17H,1,10-16,18H2,(H,27,32).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide has a molecular weight of 481.98 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide is sourced from PubChem (CID 50802552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).