tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium

C18H33N3O2+2 — CID 9113103

IUPACtert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
SMILESCOc1ccccc1NC(=O)C[C@@H](C)[NH2+]CCC[NH2+]C(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14(19-11-8-12-20-18(2,3)4)13-17(22)21-15-9-6-7-10-16(15)23-5/h6-7,9-10,14,19-20H,8,11-13H2,1-5H3,(H,21,22)/p+2/t14-/m1/s1
InChIKeyUIFSFLQATRSTLZ-CQSZACIVSA-P
MW323.48 g/mol
LogP0.73
Rot. Bonds9

About tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium

tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium (PubChem CID 9113103) has the molecular formula C18H33N3O2+2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
PubChem CID9113103
Molecular FormulaC18H33N3O2+2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
SMILESCOc1ccccc1NC(=O)C[C@@H](C)[NH2+]CCC[NH2+]C(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14(19-11-8-12-20-18(2,3)4)13-17(22)21-15-9-6-7-10-16(15)23-5/h6-7,9-10,14,19-20H,8,11-13H2,1-5H3,(H,21,22)/p+2/t14-/m1/s1
InChIKeyUIFSFLQATRSTLZ-CQSZACIVSA-P
XLogP0.73
TPSA71.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
CID 9396224
3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
CID 9114712
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
CID 9450745
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8898444
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532
(2S)-2-(tert-butylamino)-N-(2-methoxyphenyl)propanamide
CID 40794639
[2-(2-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131715
N-(2-methoxyphenyl)-2-(2-methylpropylamino)acetamide
CID 9322485
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium?
The IUPAC name of tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium (CID 9113103) is tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium.
What is the SMILES notation for tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium?
The canonical SMILES for tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium is COc1ccccc1NC(=O)C[C@@H](C)[NH2+]CCC[NH2+]C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium?
The InChIKey is UIFSFLQATRSTLZ-CQSZACIVSA-P. The full InChI is InChI=1S/C18H31N3O2/c1-14(19-11-8-12-20-18(2,3)4)13-17(22)21-15-9-6-7-10-16(15)23-5/h6-7,9-10,14,19-20H,8,11-13H2,1-5H3,(H,21,22)/p+2/t14-/m1/s1.
What are the key properties of tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium?
tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium has a molecular weight of 323.48 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium is sourced from PubChem (CID 9113103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).