2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine

C26H33N3O2 — CID 139535805

About 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine

2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine (PubChem CID 139535805) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine.

Molecular Properties

• Compound Name: 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine
• PubChem CID: 139535805
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine
• SMILES: COCO[C@@H](c1ccc(C)cc1)C(C)Nc1ncccc1NCCc1ccc(C)cc1
• InChI: InChI=1S/C26H33N3O2/c1-19-7-11-22(12-8-19)15-17-27-24-6-5-16-28-26(24)29-21(3)25(31-18-30-4)23-13-9-20(2)10-14-23/h5-14,16,21,25,27H,15,17-18H2,1-4H3,(H,28,29)/t21?,25-/m1/s1
• InChIKey: VSXCENZJHIVMOG-UIDYPRJRSA-N
• XLogP: 5.52
• TPSA: 55.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?

The IUPAC name of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine (CID 139535805) is 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine.

What is the SMILES notation for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?

The canonical SMILES for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine is COCO[C@@H](c1ccc(C)cc1)C(C)Nc1ncccc1NCCc1ccc(C)cc1.

What is the InChIKey of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?

The InChIKey is VSXCENZJHIVMOG-UIDYPRJRSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19-7-11-22(12-8-19)15-17-27-24-6-5-16-28-26(24)29-21(3)25(31-18-30-4)23-13-9-20(2)10-14-23/h5-14,16,21,25,27H,15,17-18H2,1-4H3,(H,28,29)/t21?,25-/m1/s1.

What are the key properties of 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine?

2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine has a molecular weight of 419.57 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S)-1-(methoxymethoxy)-1-(4-methylphenyl)propan-2-yl]-3-N-[2-(4-methylphenyl)ethyl]pyridine-2,3-diamine is sourced from PubChem (CID 139535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).