2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine

C26H25N3O2 — CID 141191983

IUPAC2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2cc(-c3ccncc3)ccc2N)cc1OC
InChIInChI=1S/C26H25N3O2/c1-30-25-11-9-22(17-26(25)31-2)29(18-19-6-4-3-5-7-19)24-16-21(8-10-23(24)27)20-12-14-28-15-13-20/h3-17H,18,27H2,1-2H3
InChIKeyQLEOQLUPXZVJIY-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.69
Rot. Bonds7

About 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine

2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine (PubChem CID 141191983) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine
PubChem CID141191983
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2cc(-c3ccncc3)ccc2N)cc1OC
InChIInChI=1S/C26H25N3O2/c1-30-25-11-9-22(17-26(25)31-2)29(18-19-6-4-3-5-7-19)24-16-21(8-10-23(24)27)20-12-14-28-15-13-20/h3-17H,18,27H2,1-2H3
InChIKeyQLEOQLUPXZVJIY-UHFFFAOYSA-N
XLogP5.69
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine?
The IUPAC name of 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine (CID 141191983) is 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine?
The canonical SMILES for 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine is COc1ccc(N(Cc2ccccc2)c2cc(-c3ccncc3)ccc2N)cc1OC.
What is the InChIKey of 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine?
The InChIKey is QLEOQLUPXZVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-30-25-11-9-22(17-26(25)31-2)29(18-19-6-4-3-5-7-19)24-16-21(8-10-23(24)27)20-12-14-28-15-13-20/h3-17H,18,27H2,1-2H3.
What are the key properties of 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine?
2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine has a molecular weight of 411.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylbenzene-1,2-diamine is sourced from PubChem (CID 141191983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).