1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide

C29H32N8O2 — CID 166477142

About 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide

1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide (PubChem CID 166477142) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide
• PubChem CID: 166477142
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide
• SMILES: [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)N(C)c4ccc(CN=C(N)N)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C29H32N8O2/c1-36(25-12-2-19(3-13-25)18-34-28(30)31)27(39)23-6-4-22(5-7-23)26(38)35-24-10-8-20(9-11-24)21-14-16-37(17-15-21)29(32)33/h2-14H,15-18H2,1H3,(H3,32,33)(H,35,38)(H4,30,31,34)
• InChIKey: UEQLSPGGQBCVQH-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 166.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	2.97
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 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide (CID 166477142) is 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide is [H]/N=C(\N)N1CC=C(c2ccc(NC(=O)c3ccc(C(=O)N(C)c4ccc(CN=C(N)N)cc4)cc3)cc2)CC1.

What is the InChIKey of 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide?

The InChIKey is UEQLSPGGQBCVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-36(25-12-2-19(3-13-25)18-34-28(30)31)27(39)23-6-4-22(5-7-23)26(38)35-24-10-8-20(9-11-24)21-14-16-37(17-15-21)29(32)33/h2-14H,15-18H2,1H3,(H3,32,33)(H,35,38)(H4,30,31,34).

What are the key properties of 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide?

1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 524.63 g/mol, XLogP of 2.97, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-4-N-[4-[(diaminomethylideneamino)methyl]phenyl]-4-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 166477142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).