2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine

C23H27N3O2 — CID 110050472

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine
SMILESCc1cccc(C(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)c1
InChIInChI=1S/C23H27N3O2/c1-18-7-5-10-20(15-18)22(27)17-26-23(24-13-12-21-11-6-14-28-21)25-16-19-8-3-2-4-9-19/h2-11,14-15,22,27H,12-13,16-17H2,1H3,(H2,24,25,26)
InChIKeyAWDHPORFBAQIRP-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.60
Rot. Bonds8

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine (PubChem CID 110050472) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine
PubChem CID110050472
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine
SMILESCc1cccc(C(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)c1
InChIInChI=1S/C23H27N3O2/c1-18-7-5-10-20(15-18)22(27)17-26-23(24-13-12-21-11-6-14-28-21)25-16-19-8-3-2-4-9-19/h2-11,14-15,22,27H,12-13,16-17H2,1H3,(H2,24,25,26)
InChIKeyAWDHPORFBAQIRP-UHFFFAOYSA-N
XLogP3.60
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110051567
1-[2-(furan-2-yl)ethyl]-3-(2-hydroxy-2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111981629
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111777402
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110050833
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 110057608
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(2-methylpropyl)guanidine
CID 111491474
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111753590

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine (CID 110050472) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine is Cc1cccc(C(O)CN/C(=N/Cc2ccccc2)NCCc2ccco2)c1.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine?
The InChIKey is AWDHPORFBAQIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18-7-5-10-20(15-18)22(27)17-26-23(24-13-12-21-11-6-14-28-21)25-16-19-8-3-2-4-9-19/h2-11,14-15,22,27H,12-13,16-17H2,1H3,(H2,24,25,26).
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 110050472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).