1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea

C19H27N7O — CID 142746083

IUPAC1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
SMILESCc1nnc2c(NCCCCNC(=O)NC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C19H27N7O/c1-13-24-25-17-16(22-14-9-5-6-10-15(14)26(13)17)20-11-7-8-12-21-18(27)23-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H2,21,23,27)
InChIKeyVGNAOWUYNBSUTG-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.88
Rot. Bonds6

About 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea

1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea (PubChem CID 142746083) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
PubChem CID142746083
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea
SMILESCc1nnc2c(NCCCCNC(=O)NC(C)(C)C)nc3ccccc3n12
InChIInChI=1S/C19H27N7O/c1-13-24-25-17-16(22-14-9-5-6-10-15(14)26(13)17)20-11-7-8-12-21-18(27)23-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H2,21,23,27)
InChIKeyVGNAOWUYNBSUTG-UHFFFAOYSA-N
XLogP2.88
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea with MolForge

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Related Compounds

N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]acetamide
CID 146342013
tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120
4-chloro-N-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]benzamide
CID 142745847
1-[4-[(8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-phenylurea
CID 142746174
1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea
CID 142746217
(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
CID 142746066
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
CID 142406709
2-hydroxy-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-methylpropanamide
CID 142406343
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]acetamide
CID 135276426
(2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide
CID 135276429

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea (CID 142746083) is 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea is Cc1nnc2c(NCCCCNC(=O)NC(C)(C)C)nc3ccccc3n12.
What is the InChIKey of 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
The InChIKey is VGNAOWUYNBSUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-13-24-25-17-16(22-14-9-5-6-10-15(14)26(13)17)20-11-7-8-12-21-18(27)23-19(2,3)4/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,20,22)(H2,21,23,27).
What are the key properties of 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea?
1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea has a molecular weight of 369.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]urea is sourced from PubChem (CID 142746083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).