2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid

C15H16N4O6 — CID 119348205

IUPAC2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-25-7-6-17(9-14(20)21)15(22)11-2-3-12(13(8-11)19(23)24)18-5-4-16-10-18/h2-5,8,10H,6-7,9H2,1H3,(H,20,21)
InChIKeyXGRUXLLVTJFZNI-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.95
Rot. Bonds8

About 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid

2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid (PubChem CID 119348205) has the molecular formula C15H16N4O6 and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
PubChem CID119348205
Molecular FormulaC15H16N4O6
Molecular Weight348.31 g/mol
Exact Mass348.11
IUPAC Name2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O6/c1-25-7-6-17(9-14(20)21)15(22)11-2-3-12(13(8-11)19(23)24)18-5-4-16-10-18/h2-5,8,10H,6-7,9H2,1H3,(H,20,21)
InChIKeyXGRUXLLVTJFZNI-UHFFFAOYSA-N
XLogP0.95
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-imidazol-1-ylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348134
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327
N-[(2-bromophenyl)methyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39716474
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid (CID 119348205) is 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid?
The InChIKey is XGRUXLLVTJFZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-25-7-6-17(9-14(20)21)15(22)11-2-3-12(13(8-11)19(23)24)18-5-4-16-10-18/h2-5,8,10H,6-7,9H2,1H3,(H,20,21).
What are the key properties of 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid?
2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid has a molecular weight of 348.31 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-imidazol-1-yl-3-nitrobenzoyl)-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119348205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).