N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide

C23H32N6O2 — CID 111873687

About N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111873687) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
• PubChem CID: 111873687
• Molecular Formula: C23H32N6O2
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.26
• IUPAC Name: N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
• SMILES: C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(N2CCOC(C)C2)nc1
• InChI: InChI=1S/C23H32N6O2/c1-17-16-29(11-12-31-17)21-10-7-19(14-25-21)15-27-23(24-2)26-13-18-5-8-20(9-6-18)22(30)28(3)4/h5-10,14,17H,11-13,15-16H2,1-4H3,(H2,24,26,27)
• InChIKey: KACKGKWRCPHOCV-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 82.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	1.87
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,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?

The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111873687) is N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1ccc(N2CCOC(C)C2)nc1.

What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?

The InChIKey is KACKGKWRCPHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-17-16-29(11-12-31-17)21-10-7-19(14-25-21)15-27-23(24-2)26-13-18-5-8-20(9-6-18)22(30)28(3)4/h5-10,14,17H,11-13,15-16H2,1-4H3,(H2,24,26,27).

What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide?

N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 424.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[[N'-methyl-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111873687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).