4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde

C22H22N2O4 — CID 126471081

IUPAC4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde
SMILESCOc1cc(CNc2ccc(-c3ccc(C=O)cc3)cn2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-26-19-10-16(11-20(27-2)22(19)28-3)12-23-21-9-8-18(13-24-21)17-6-4-15(14-25)5-7-17/h4-11,13-14H,12H2,1-3H3,(H,23,24)
InChIKeyPCDRSOFCALBMNS-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.20
Rot. Bonds8

About 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde

4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde (PubChem CID 126471081) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde
PubChem CID126471081
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde
SMILESCOc1cc(CNc2ccc(-c3ccc(C=O)cc3)cn2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O4/c1-26-19-10-16(11-20(27-2)22(19)28-3)12-23-21-9-8-18(13-24-21)17-6-4-15(14-25)5-7-17/h4-11,13-14H,12H2,1-3H3,(H,23,24)
InChIKeyPCDRSOFCALBMNS-UHFFFAOYSA-N
XLogP4.20
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.20
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-(2-aminophenyl)-3-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]prop-2-enamide
CID 66893989
6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
4-(6-fluoro-5-methoxy-3-pyridinyl)benzaldehyde
CID 157022323
6-fluoro-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-2-amine
CID 60579306
6-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851491
3-thiophen-3-yl-N-[(3,4,5-trimethoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
CID 126474359
2-(2-ethoxy-4-formylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36545646
N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
5-(4-methoxyphenyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989060
5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171705192
2-[6-(3,4,5-trimethoxyanilino)-3-pyridinyl]benzaldehyde
CID 126471253
1-methyl-5-(4-phenylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-amine
CID 4268293

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde?
The IUPAC name of 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde (CID 126471081) is 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde?
The canonical SMILES for 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde is COc1cc(CNc2ccc(-c3ccc(C=O)cc3)cn2)cc(OC)c1OC.
What is the InChIKey of 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde?
The InChIKey is PCDRSOFCALBMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-19-10-16(11-20(27-2)22(19)28-3)12-23-21-9-8-18(13-24-21)17-6-4-15(14-25)5-7-17/h4-11,13-14H,12H2,1-3H3,(H,23,24).
What are the key properties of 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde?
4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde has a molecular weight of 378.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3,4,5-trimethoxyphenyl)methylamino]-3-pyridinyl]benzaldehyde is sourced from PubChem (CID 126471081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).