tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen

C21H36N6O2 — CID 142406546

IUPACtert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen
SMILES[H]/N=C(\C(C)C)n1/c(=N/[H])c(NCCCCNC(=O)OC(C)(C)C)nc2ccccc21.[H][H].[H][H]
InChIInChI=1S/C21H32N6O2.2H2/c1-14(2)17(22)27-16-11-7-6-10-15(16)26-19(18(27)23)24-12-8-9-13-25-20(28)29-21(3,4)5;;/h6-7,10-11,14,22-23H,8-9,12-13H2,1-5H3,(H,24,26)(H,25,28);2*1H/b22-17+,23-18+;;
InChIKeyBHWYARQOKFIXJC-XJAABRCYSA-N
MW404.56 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen

tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen (PubChem CID 142406546) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen
PubChem CID142406546
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Nametert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen
SMILES[H]/N=C(\C(C)C)n1/c(=N/[H])c(NCCCCNC(=O)OC(C)(C)C)nc2ccccc21.[H][H].[H][H]
InChIInChI=1S/C21H32N6O2.2H2/c1-14(2)17(22)27-16-11-7-6-10-15(16)26-19(18(27)23)24-12-8-9-13-25-20(28)29-21(3,4)5;;/h6-7,10-11,14,22-23H,8-9,12-13H2,1-5H3,(H,24,26)(H,25,28);2*1H/b22-17+,23-18+;;
InChIKeyBHWYARQOKFIXJC-XJAABRCYSA-N
XLogP4.21
TPSA115.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[(4-ethanimidoyl-3-iminoquinoxalin-2-yl)amino]-N-(2-methylpropyl)hexanamide
CID 142406497
tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120
ethane;N-[4-[(3-imino-6-methoxy-4-propan-2-ylquinoxalin-2-yl)amino]butyl]-3,3-dimethylbutanamide;molecular hydrogen
CID 142406594
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl 6-[(1-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 162164022
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl 2-(2-methoxy-2-oxoethyl)benzimidazole-1-carboxylate
CID 129052197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen (CID 142406546) is tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen is [H]/N=C(\C(C)C)n1/c(=N/[H])c(NCCCCNC(=O)OC(C)(C)C)nc2ccccc21.[H][H].[H][H].
What is the InChIKey of tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen?
The InChIKey is BHWYARQOKFIXJC-XJAABRCYSA-N. The full InChI is InChI=1S/C21H32N6O2.2H2/c1-14(2)17(22)27-16-11-7-6-10-15(16)26-19(18(27)23)24-12-8-9-13-25-20(28)29-21(3,4)5;;/h6-7,10-11,14,22-23H,8-9,12-13H2,1-5H3,(H,24,26)(H,25,28);2*1H/b22-17+,23-18+;;.
What are the key properties of tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen?
tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen has a molecular weight of 404.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-imino-4-(2-methylpropanimidoyl)quinoxalin-2-yl]amino]butyl]carbamate;molecular hydrogen is sourced from PubChem (CID 142406546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).