1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine

C22H33N3O3 — CID 110051730

IUPAC1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(=N/CCCCCCO)NCCc2ccco2)cc1
InChIInChI=1S/C22H33N3O3/c1-27-20-10-8-19(9-11-20)12-15-24-22(23-14-4-2-3-5-17-26)25-16-13-21-7-6-18-28-21/h6-11,18,26H,2-5,12-17H2,1H3,(H2,23,24,25)
InChIKeyYGFQKSGAUQWSEV-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.16
Rot. Bonds13

About 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 110051730) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID110051730
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(=N/CCCCCCO)NCCc2ccco2)cc1
InChIInChI=1S/C22H33N3O3/c1-27-20-10-8-19(9-11-20)12-15-24-22(23-14-4-2-3-5-17-26)25-16-13-21-7-6-18-28-21/h6-11,18,26H,2-5,12-17H2,1H3,(H2,23,24,25)
InChIKeyYGFQKSGAUQWSEV-UHFFFAOYSA-N
XLogP3.16
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)ethyl]-2-propylguanidine
CID 111541292
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051073
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169126
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111668789
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 110051730) is 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine is COc1ccc(CCN/C(=N/CCCCCCO)NCCc2ccco2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is YGFQKSGAUQWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-27-20-10-8-19(9-11-20)12-15-24-22(23-14-4-2-3-5-17-26)25-16-13-21-7-6-18-28-21/h6-11,18,26H,2-5,12-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 387.52 g/mol, XLogP of 3.16, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110051730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).