2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid

C26H29N3O6 — CID 68952593

IUPAC2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCNCCc1ccccc1
InChIInChI=1S/C26H29N3O6/c1-17-22(24(30)31)26(3,20-10-7-11-21(16-20)29(34)35)23(25(32)33)18(2)28(17)15-14-27-13-12-19-8-5-4-6-9-19/h4-11,16,27H,12-15H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQCISPYSTDKBJML-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.72
Rot. Bonds10

About 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid

2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid (PubChem CID 68952593) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid
PubChem CID68952593
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCNCCc1ccccc1
InChIInChI=1S/C26H29N3O6/c1-17-22(24(30)31)26(3,20-10-7-11-21(16-20)29(34)35)23(25(32)33)18(2)28(17)15-14-27-13-12-19-8-5-4-6-9-19/h4-11,16,27H,12-15H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyQCISPYSTDKBJML-UHFFFAOYSA-N
XLogP3.72
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-[2-(4-methoxyphenyl)ethyl-methylamino]-2,2-dimethylpropyl]-2,4,6-trimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
CID 70040185
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
2-[benzyl(methyl)amino]-4-ethyl-1,2,6-trimethyl-4-(3-nitrophenyl)-3H-pyridine-3,5-dicarboxylic acid;hydrochloride
CID 173408739
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
3-[2-(4-methylphenyl)ethylamino]-1-(3-nitrophenyl)propan-1-one
CID 110177834
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
diethyl 1-(2-formamidoethylsulfanyl)-2,6-dimethyl-4,4-bis(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 19823387
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67900290
1-[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl]-4-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
CID 70110986
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid (CID 68952593) is 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(C)(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCNCCc1ccccc1.
What is the InChIKey of 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid?
The InChIKey is QCISPYSTDKBJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-17-22(24(30)31)26(3,20-10-7-11-21(16-20)29(34)35)23(25(32)33)18(2)28(17)15-14-27-13-12-19-8-5-4-6-9-19/h4-11,16,27H,12-15H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid?
2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-4-(3-nitrophenyl)-1-[2-(2-phenylethylamino)ethyl]pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 68952593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).