4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide

C26H30ClN7O2 — CID 165118808

About 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide (PubChem CID 165118808) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
• PubChem CID: 165118808
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(N)=N/[H])CC4)c(OC)c3)cc2Cl)CC1
• InChI: InChI=1S/C26H30ClN7O2/c1-36-23-15-19(3-5-21(23)17-8-12-34(13-9-17)26(30)31)32-24(35)18-2-4-20(22(27)14-18)16-6-10-33(11-7-16)25(28)29/h2-6,8,14-15H,7,9-13H2,1H3,(H3,28,29)(H3,30,31)(H,32,35)
• InChIKey: TVQKQESGUZMCMU-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 144.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide?

The IUPAC name of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide (CID 165118808) is 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide.

What is the SMILES notation for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide?

The canonical SMILES for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide is [H]/N=C(\N)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(N)=N/[H])CC4)c(OC)c3)cc2Cl)CC1.

What is the InChIKey of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide?

The InChIKey is TVQKQESGUZMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-36-23-15-19(3-5-21(23)17-8-12-34(13-9-17)26(30)31)32-24(35)18-2-4-20(22(27)14-18)16-6-10-33(11-7-16)25(28)29/h2-6,8,14-15H,7,9-13H2,1H3,(H3,28,29)(H3,30,31)(H,32,35).

What are the key properties of 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide?

4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide has a molecular weight of 508.03 g/mol, XLogP of 3.57, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methoxyphenyl]-3-chlorobenzamide is sourced from PubChem (CID 165118808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).