1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

C24H33IN4O2 — CID 111599669

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111599669) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111599669
• Molecular Formula: C24H33IN4O2
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(CN2CCC(C/N=C(\N)NC3CCOc4ccccc43)CC2)cc1.I
• InChI: InChI=1S/C24H32N4O2.HI/c1-29-20-8-6-19(7-9-20)17-28-13-10-18(11-14-28)16-26-24(25)27-22-12-15-30-23-5-3-2-4-21(22)23;/h2-9,18,22H,10-17H2,1H3,(H3,25,26,27);1H
• InChIKey: CXOLTTVUHFJBTL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
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 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111599669) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is COc1ccc(CN2CCC(C/N=C(\N)NC3CCOc4ccccc43)CC2)cc1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is CXOLTTVUHFJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-29-20-8-6-19(7-9-20)17-28-13-10-18(11-14-28)16-26-24(25)27-22-12-15-30-23-5-3-2-4-21(22)23;/h2-9,18,22H,10-17H2,1H3,(H3,25,26,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).