2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

C29H35N5O2 — CID 171537504

About 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide

2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (PubChem CID 171537504) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
• PubChem CID: 171537504
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
• SMILES: [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NCC4CCCN4CC)c(CC)c3)c2)cc1NC
• InChI: InChI=1S/C29H35N5O2/c1-4-20-15-21(9-11-26(20)29(35)33-19-23-7-6-14-34(23)5-2)28-17-25(12-13-32-28)36-24-10-8-22(18-30)27(16-24)31-3/h8-13,15-18,23,30-31H,4-7,14,19H2,1-3H3,(H,33,35)/b30-18+
• InChIKey: PUSYDZKBPNITMH-UXHLAJHPSA-N
• XLogP: 5.36
• TPSA: 90.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?

The IUPAC name of 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide (CID 171537504) is 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?

The canonical SMILES for 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NCC4CCCN4CC)c(CC)c3)c2)cc1NC.

What is the InChIKey of 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?

The InChIKey is PUSYDZKBPNITMH-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-4-20-15-21(9-11-26(20)29(35)33-19-23-7-6-14-34(23)5-2)28-17-25(12-13-32-28)36-24-10-8-22(18-30)27(16-24)31-3/h8-13,15-18,23,30-31H,4-7,14,19H2,1-3H3,(H,33,35)/b30-18+.

What are the key properties of 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide?

2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide has a molecular weight of 485.63 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide is sourced from PubChem (CID 171537504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).