4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid

C21H27N3O7 — CID 23162071

IUPAC4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2cc([N+](=O)[O-])ccc2OCCCCN)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C21H27N3O7/c1-12-17(19(25)26)21(3,18(20(27)28)13(2)23(12)4)15-11-14(24(29)30)7-8-16(15)31-10-6-5-9-22/h7-8,11H,5-6,9-10,22H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyQPHIYUPQOCOGRV-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.63
Rot. Bonds9

About 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid

4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid (PubChem CID 23162071) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid
PubChem CID23162071
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C)(c2cc([N+](=O)[O-])ccc2OCCCCN)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C21H27N3O7/c1-12-17(19(25)26)21(3,18(20(27)28)13(2)23(12)4)15-11-14(24(29)30)7-8-16(15)31-10-6-5-9-22/h7-8,11H,5-6,9-10,22H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyQPHIYUPQOCOGRV-UHFFFAOYSA-N
XLogP2.63
TPSA156.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[2-[4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,2,4-trimethyl-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid;hydrochloride
CID 67753618
4-[2-(4-butoxybutoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70407137
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
2-(hydroxymethyl)-1,4,6-trimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid
CID 57014684
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
4-[2-[4-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]butoxy]-5-nitrophenyl]-1,4-diethyl-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 70457573
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid (CID 23162071) is 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(C)(c2cc([N+](=O)[O-])ccc2OCCCCN)C(C(=O)O)=C(C)N1C.
What is the InChIKey of 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid?
The InChIKey is QPHIYUPQOCOGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-12-17(19(25)26)21(3,18(20(27)28)13(2)23(12)4)15-11-14(24(29)30)7-8-16(15)31-10-6-5-9-22/h7-8,11H,5-6,9-10,22H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid?
4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminobutoxy)-5-nitrophenyl]-1,2,4,6-tetramethylpyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 23162071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).