2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole

C18H25N4O4S- — CID 90249442

IUPAC2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(NS(=O)[O-])cc1)Cc1ncc[nH]1
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)26-17(23)13-22(12-16-19-9-10-20-16)11-8-14-4-6-15(7-5-14)21-27(24)25/h4-7,9-10,21H,8,11-13H2,1-3H3,(H,19,20)(H,24,25)/p-1
InChIKeyFFFLQBHIHQULOT-UHFFFAOYSA-M
MW393.49 g/mol
LogP2.00
Rot. Bonds9

About 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole

2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole (PubChem CID 90249442) has the molecular formula C18H25N4O4S- and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole
PubChem CID90249442
Molecular FormulaC18H25N4O4S-
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole
SMILESCC(C)(C)OC(=O)CN(CCc1ccc(NS(=O)[O-])cc1)Cc1ncc[nH]1
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)26-17(23)13-22(12-16-19-9-10-20-16)11-8-14-4-6-15(7-5-14)21-27(24)25/h4-7,9-10,21H,8,11-13H2,1-3H3,(H,19,20)(H,24,25)/p-1
InChIKeyFFFLQBHIHQULOT-UHFFFAOYSA-M
XLogP2.00
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US10301269, Number 15
CID 118535051
1-[2-(4-Aminophenyl)ethyl]imidazole-2-carboxylic acid
CID 172458289
tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
CID 118535050
Tert-butyl 2-[2-[2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate
CID 123821993
tert-butyl 2-[2-[(1S)-2-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]imidazol-1-yl]acetate;urea
CID 172815499
N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenyl)acetamide
CID 50978697
Ethyl 2-[4-(imidazol-1-ylmethyl)anilino]acetate
CID 13750124
methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]anilino]acetate
CID 19376707
dipotassium;2-[N-(carboxylatomethyl)-4-(1H-imidazol-5-yl)anilino]acetate
CID 20818431
2-[N-(carboxymethyl)-4-(1H-imidazol-5-yl)anilino]acetic acid
CID 20818432
methyl 2-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-N-methylanilino]acetate
CID 21803673
Methyl 2-[(4-imidazol-1-ylphenyl)methylamino]acetate
CID 43229860

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole?
The IUPAC name of 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole (CID 90249442) is 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole.
What is the SMILES notation for 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole?
The canonical SMILES for 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole is CC(C)(C)OC(=O)CN(CCc1ccc(NS(=O)[O-])cc1)Cc1ncc[nH]1.
What is the InChIKey of 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole?
The InChIKey is FFFLQBHIHQULOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26N4O4S/c1-18(2,3)26-17(23)13-22(12-16-19-9-10-20-16)11-8-14-4-6-15(7-5-14)21-27(24)25/h4-7,9-10,21H,8,11-13H2,1-3H3,(H,19,20)(H,24,25)/p-1.
What are the key properties of 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole?
2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole has a molecular weight of 393.49 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[4-(sulfinatoamino)phenyl]ethyl]amino]methyl]-1H-imidazole is sourced from PubChem (CID 90249442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).