N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine

C25H28ClN5O — CID 90174758

IUPACN-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
SMILESCCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CNC5CCC5)cc4n23)c1
InChIInChI=1S/C25H28ClN5O/c1-3-4-12-32-19-9-10-21(26)20(14-19)25-30-29-24-16(2)28-22-11-8-17(13-23(22)31(24)25)15-27-18-6-5-7-18/h8-11,13-14,18,27H,3-7,12,15H2,1-2H3
InChIKeyIYVNUVREPJDLRM-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.73
Rot. Bonds8

About N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine

N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine (PubChem CID 90174758) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine.

Molecular Properties

Compound NameN-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
PubChem CID90174758
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC NameN-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
SMILESCCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CNC5CCC5)cc4n23)c1
InChIInChI=1S/C25H28ClN5O/c1-3-4-12-32-19-9-10-21(26)20(14-19)25-30-29-24-16(2)28-22-11-8-17(13-23(22)31(24)25)15-27-18-6-5-7-18/h8-11,13-14,18,27H,3-7,12,15H2,1-2H3
InChIKeyIYVNUVREPJDLRM-UHFFFAOYSA-N
XLogP5.73
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
CID 90030050
N-[[1-[5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine
CID 71152029
7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 142717793
4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholin-4-ium
CID 117071796
4-[[1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]morpholine
CID 71153408
8-bromo-1-(5-butoxy-3-pyridinyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 71153156
1-(2-chlorophenyl)-N-(2-methoxyethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
CID 71153354
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779
2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
CID 118241208
N-[(1-ethyl-2-methylbenzimidazol-5-yl)methyl]cyclobutanamine
CID 82497497
1-(2-chlorophenyl)-N,N,4-trimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
CID 71153332

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine?
The IUPAC name of N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine (CID 90174758) is N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine.
What is the SMILES notation for N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine?
The canonical SMILES for N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine is CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CNC5CCC5)cc4n23)c1.
What is the InChIKey of N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine?
The InChIKey is IYVNUVREPJDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-3-4-12-32-19-9-10-21(26)20(14-19)25-30-29-24-16(2)28-22-11-8-17(13-23(22)31(24)25)15-27-18-6-5-7-18/h8-11,13-14,18,27H,3-7,12,15H2,1-2H3.
What are the key properties of N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine?
N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine has a molecular weight of 449.99 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methyl]cyclobutanamine is sourced from PubChem (CID 90174758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).