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

C22H31N3O2 — CID 111789952

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCCC1O
InChIInChI=1S/C22H31N3O2/c1-22(13-6-5-11-20(22)26)17-25-21(23-14-12-19-10-7-15-27-19)24-16-18-8-3-2-4-9-18/h2-4,7-10,15,20,26H,5-6,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyLHGVDWFSSAVGNN-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.50
Rot. Bonds7

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

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (PubChem CID 111789952) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
PubChem CID111789952
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCCC1O
InChIInChI=1S/C22H31N3O2/c1-22(13-6-5-11-20(22)26)17-25-21(23-14-12-19-10-7-15-27-19)24-16-18-8-3-2-4-9-18/h2-4,7-10,15,20,26H,5-6,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyLHGVDWFSSAVGNN-UHFFFAOYSA-N
XLogP3.50
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.50
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

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-methylthiolan-2-yl)methyl]guanidine
CID 110059424
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789947
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060291
1-[2-(furan-2-yl)ethyl]-3-[(2-methyloxolan-2-yl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 110058488
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-benzyl-1-(1-cyclopropyl-2-methoxyethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110060661
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
CID 110051032

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (CID 111789952) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine is CC1(CN/C(=N/Cc2ccccc2)NCCc2ccco2)CCCCC1O.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The InChIKey is LHGVDWFSSAVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-22(13-6-5-11-20(22)26)17-25-21(23-14-12-19-10-7-15-27-19)24-16-18-8-3-2-4-9-18/h2-4,7-10,15,20,26H,5-6,11-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.50, 7 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-1-methylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111789952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).