2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine

C26H29Cl2N5O2 — CID 143121894

About 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine

2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine (PubChem CID 143121894) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine
• PubChem CID: 143121894
• Molecular Formula: C26H29Cl2N5O2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine
• SMILES: Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc(N)c1/N=C(\N)Nc1ccc(OCCN2CCCC2)cc1
• InChI: InChI=1S/C26H29Cl2N5O2/c1-16-14-17(23-20(27)8-9-22(34)24(23)28)15-21(29)25(16)32-26(30)31-18-4-6-19(7-5-18)35-13-12-33-10-2-3-11-33/h4-9,14-15,34H,2-3,10-13,29H2,1H3,(H3,30,31,32)
• InChIKey: GCAVAQIKZRIJHJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 109.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine?

The IUPAC name of 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine (CID 143121894) is 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine.

What is the SMILES notation for 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine?

The canonical SMILES for 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine is Cc1cc(-c2c(Cl)ccc(O)c2Cl)cc(N)c1/N=C(\N)Nc1ccc(OCCN2CCCC2)cc1.

What is the InChIKey of 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine?

The InChIKey is GCAVAQIKZRIJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-16-14-17(23-20(27)8-9-22(34)24(23)28)15-21(29)25(16)32-26(30)31-18-4-6-19(7-5-18)35-13-12-33-10-2-3-11-33/h4-9,14-15,34H,2-3,10-13,29H2,1H3,(H3,30,31,32).

What are the key properties of 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine?

2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine has a molecular weight of 514.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-(2,6-dichloro-3-hydroxyphenyl)-6-methylphenyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine is sourced from PubChem (CID 143121894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).