N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

C21H28ClN5O2 — CID 75286892

IUPACN-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)NCc3ccc(Cl)cc3)C3CCCCC3N12
InChIInChI=1S/C21H28ClN5O2/c1-2-5-18-24-25-20-21(29)26(16-6-3-4-7-17(16)27(18)20)13-19(28)23-12-14-8-10-15(22)11-9-14/h8-11,16-17,20,25H,2-7,12-13H2,1H3,(H,23,28)
InChIKeyINQOWPCPWPODSF-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.45
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (PubChem CID 75286892) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
PubChem CID75286892
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)NCc3ccc(Cl)cc3)C3CCCCC3N12
InChIInChI=1S/C21H28ClN5O2/c1-2-5-18-24-25-20-21(29)26(16-6-3-4-7-17(16)27(18)20)13-19(28)23-12-14-8-10-15(22)11-9-14/h8-11,16-17,20,25H,2-7,12-13H2,1H3,(H,23,28)
InChIKeyINQOWPCPWPODSF-UHFFFAOYSA-N
XLogP2.45
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide with MolForge

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Related Compounds

N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 73452773
N-[(4-chlorophenyl)methyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2421761
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500187
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 2654996
N-[(4-chlorophenyl)methyl]-2-(3-cyclopentyl-2-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 53159382
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)-2,3,3a,7a-tetrahydropyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 75973983
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CID 2425457
N-[(4-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 42642595
N-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 61372532
N-[(4-chlorophenyl)methyl]-2-[(4R)-4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40895375
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylsulfanylethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 17424171
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (CID 75286892) is N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is CCCC1=NNC2C(=O)N(CC(=O)NCc3ccc(Cl)cc3)C3CCCCC3N12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The InChIKey is INQOWPCPWPODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-2-5-18-24-25-20-21(29)26(16-6-3-4-7-17(16)27(18)20)13-19(28)23-12-14-8-10-15(22)11-9-14/h8-11,16-17,20,25H,2-7,12-13H2,1H3,(H,23,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide has a molecular weight of 417.94 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 75286892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).