N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

C27H40IN5O — CID 109457267

About N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 109457267) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
• PubChem CID: 109457267
• Molecular Formula: C27H40IN5O
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)CC(C)C)c1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C27H39N5O.HI/c1-20(2)15-26(33)30-24-12-8-11-23(17-24)18-29-27(28-4)31-25-13-14-32(21(3)16-25)19-22-9-6-5-7-10-22;/h5-12,17,20-21,25H,13-16,18-19H2,1-4H3,(H,30,33)(H2,28,29,31);1H
• InChIKey: KUUFZEWNIBICOP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?

The IUPAC name of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 109457267) is N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?

The canonical SMILES for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)CC(C)C)c1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?

The InChIKey is KUUFZEWNIBICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-20(2)15-26(33)30-24-12-8-11-23(17-24)18-29-27(28-4)31-25-13-14-32(21(3)16-25)19-22-9-6-5-7-10-22;/h5-12,17,20-21,25H,13-16,18-19H2,1-4H3,(H,30,33)(H2,28,29,31);1H.

What are the key properties of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?

N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 109457267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).