4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid

C18H19N3O6 — CID 120527428

IUPAC4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H19N3O6/c1-12-16(9-14(11-19-12)21(25)26)18(24)20-10-13-4-6-15(7-5-13)27-8-2-3-17(22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyXQLCDZMJLHZMGN-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.47
Rot. Bonds9

About 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 120527428) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID120527428
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H19N3O6/c1-12-16(9-14(11-19-12)21(25)26)18(24)20-10-13-4-6-15(7-5-13)27-8-2-3-17(22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyXQLCDZMJLHZMGN-UHFFFAOYSA-N
XLogP2.47
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247257
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247236
N-(2-ethoxyethyl)-2-methyl-5-nitropyridine-3-carboxamide
CID 47291156
2-[2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120526395
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
4-[4-[[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247083

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 120527428) is 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid is Cc1ncc([N+](=O)[O-])cc1C(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is XQLCDZMJLHZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-12-16(9-14(11-19-12)21(25)26)18(24)20-10-13-4-6-15(7-5-13)27-8-2-3-17(22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 373.37 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 120527428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).