2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde

C21H20N2O4 — CID 126471253

IUPAC2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde
SMILESCOc1cc(Nc2ccc(-c3ccccc3C=O)cn2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O4/c1-25-18-10-16(11-19(26-2)21(18)27-3)23-20-9-8-14(12-22-20)17-7-5-4-6-15(17)13-24/h4-13H,1-3H3,(H,22,23)
InChIKeyVOSPGNOYJWXIKD-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.33
Rot. Bonds7

About 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde

2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde (PubChem CID 126471253) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde
PubChem CID126471253
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde
SMILESCOc1cc(Nc2ccc(-c3ccccc3C=O)cn2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O4/c1-25-18-10-16(11-19(26-2)21(18)27-3)23-20-9-8-14(12-22-20)17-7-5-4-6-15(17)13-24/h4-13H,1-3H3,(H,22,23)
InChIKeyVOSPGNOYJWXIKD-UHFFFAOYSA-N
XLogP4.33
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109162123
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 61374133
2-(4-methoxy-3-methylphenyl)benzaldehyde
CID 54910312
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]cyclobutanecarboxamide
CID 113036526
6-(4-methylanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109162280
3-fluoro-N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]benzamide
CID 113036517
methyl 5-(2-formylphenyl)-3-methylpyridine-2-carboxylate
CID 170838684
N-(2-methylpropyl)-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109151937
N-(3,4,5-trimethoxyphenyl)quinolin-2-amine
CID 57393025
4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde
CID 126471081
N-[5-(3,4,5-trimethoxyanilino)-2-pyridinyl]propanamide
CID 113036500
methyl N-[2-[3-(2-formylphenyl)-4,5-dimethoxyphenyl]ethyl]carbamate
CID 132555195

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde?
The IUPAC name of 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde (CID 126471253) is 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde?
The canonical SMILES for 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde is COc1cc(Nc2ccc(-c3ccccc3C=O)cn2)cc(OC)c1OC.
What is the InChIKey of 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde?
The InChIKey is VOSPGNOYJWXIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-25-18-10-16(11-19(26-2)21(18)27-3)23-20-9-8-14(12-22-20)17-7-5-4-6-15(17)13-24/h4-13H,1-3H3,(H,22,23).
What are the key properties of 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde?
2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde has a molecular weight of 364.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 126471253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).