N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C23H40IN5O4 — CID 111313145

About N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111313145) has the molecular formula C23H40IN5O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111313145
• Molecular Formula: C23H40IN5O4
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
• SMILES: CCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
• InChI: InChI=1S/C23H39N5O4.HI/c1-6-17(2)27-22(29)9-10-25-23(24-3)26-16-19(28-11-13-32-14-12-28)18-7-8-20(30-4)21(15-18)31-5;/h7-8,15,17,19H,6,9-14,16H2,1-5H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: SBVJKWRNEFKZTO-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111313145) is N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.

What is the InChIKey of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is SBVJKWRNEFKZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4.HI/c1-6-17(2)27-22(29)9-10-25-23(24-3)26-16-19(28-11-13-32-14-12-28)18-7-8-20(30-4)21(15-18)31-5;/h7-8,15,17,19H,6,9-14,16H2,1-5H3,(H,27,29)(H2,24,25,26);1H.

What are the key properties of N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?

N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111313145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).