N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide

C32H39N7O — CID 138702019

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide (PubChem CID 138702019) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide
• PubChem CID: 138702019
• Molecular Formula: C32H39N7O
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide
• SMILES: CN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CC=C(c4ccccc4)CCC3)cc2)CC1
• InChI: InChI=1S/C32H39N7O/c1-37-21-17-28(18-22-37)38(2)31(40)26-12-14-27(15-13-26)35-32(33)36-30-29(11-6-19-34-30)39-20-7-10-25(16-23-39)24-8-4-3-5-9-24/h3-6,8-9,11-16,19,28H,7,10,17-18,20-23H2,1-2H3,(H3,33,34,35,36)
• InChIKey: DZBJVRPZSOLDCC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 90.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide?

The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide (CID 138702019) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide.

What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide?

The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CC=C(c4ccccc4)CCC3)cc2)CC1.

What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide?

The InChIKey is DZBJVRPZSOLDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c1-37-21-17-28(18-22-37)38(2)31(40)26-12-14-27(15-13-26)35-32(33)36-30-29(11-6-19-34-30)39-20-7-10-25(16-23-39)24-8-4-3-5-9-24/h3-6,8-9,11-16,19,28H,7,10,17-18,20-23H2,1-2H3,(H3,33,34,35,36).

What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide?

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide has a molecular weight of 537.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide is sourced from PubChem (CID 138702019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).