N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

C24H42IN5O2 — CID 111173771

About N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 111173771) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
• PubChem CID: 111173771
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
• SMILES: C/N=C(/NCc1cccc(NC(=O)CCN2CCOCC2)c1)NC(C)CCCC(C)C.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-19(2)7-5-8-20(3)27-24(25-4)26-18-21-9-6-10-22(17-21)28-23(30)11-12-29-13-15-31-16-14-29;/h6,9-10,17,19-20H,5,7-8,11-16,18H2,1-4H3,(H,28,30)(H2,25,26,27);1H
• InChIKey: MWUMVHYBDFTAAG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?

The IUPAC name of N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 111173771) is N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

What is the SMILES notation for N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?

The canonical SMILES for N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)CCN2CCOCC2)c1)NC(C)CCCC(C)C.I.

What is the InChIKey of N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?

The InChIKey is MWUMVHYBDFTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-19(2)7-5-8-20(3)27-24(25-4)26-18-21-9-6-10-22(17-21)28-23(30)11-12-29-13-15-31-16-14-29;/h6,9-10,17,19-20H,5,7-8,11-16,18H2,1-4H3,(H,28,30)(H2,25,26,27);1H.

What are the key properties of N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?

N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 111173771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).