2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine

C29H33N3O3 — CID 89381814

About 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine

2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine (PubChem CID 89381814) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
• PubChem CID: 89381814
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine
• SMILES: NC(N)=Nc1cccc(COC2CC=C3CCCCC3=C2c2c(O)c(C=O)cc3c2CCCC3)c1
• InChI: InChI=1S/C29H33N3O3/c30-29(31)32-22-9-5-6-18(14-22)17-35-25-13-12-19-7-1-3-10-23(19)26(25)27-24-11-4-2-8-20(24)15-21(16-33)28(27)34/h5-6,9,12,14-16,25,34H,1-4,7-8,10-11,13,17H2,(H4,30,31,32)
• InChIKey: IFTXGKJZWHGHIL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 110.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?

The IUPAC name of 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine (CID 89381814) is 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine.

What is the SMILES notation for 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?

The canonical SMILES for 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine is NC(N)=Nc1cccc(COC2CC=C3CCCCC3=C2c2c(O)c(C=O)cc3c2CCCC3)c1.

What is the InChIKey of 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?

The InChIKey is IFTXGKJZWHGHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c30-29(31)32-22-9-5-6-18(14-22)17-35-25-13-12-19-7-1-3-10-23(19)26(25)27-24-11-4-2-8-20(24)15-21(16-33)28(27)34/h5-6,9,12,14-16,25,34H,1-4,7-8,10-11,13,17H2,(H4,30,31,32).

What are the key properties of 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine?

2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine has a molecular weight of 471.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-(3-formyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3,5,6,7,8-hexahydronaphthalen-2-yl]oxymethyl]phenyl]guanidine is sourced from PubChem (CID 89381814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).