1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

C22H31N3O3 — CID 111354194

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCCc3ccco3)CCOCC2)cc1
InChIInChI=1S/C22H31N3O3/c1-3-27-20-8-6-18(7-9-20)22(11-15-26-16-12-22)17-25-21(23-2)24-13-10-19-5-4-14-28-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyOHHGYJIAQQVEAQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.13
Rot. Bonds8

About 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (PubChem CID 111354194) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
PubChem CID111354194
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCCc3ccco3)CCOCC2)cc1
InChIInChI=1S/C22H31N3O3/c1-3-27-20-8-6-18(7-9-20)22(11-15-26-16-12-22)17-25-21(23-2)24-13-10-19-5-4-14-28-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyOHHGYJIAQQVEAQ-UHFFFAOYSA-N
XLogP3.13
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398893
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355012
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995387
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[(3-chlorophenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111176891
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249831
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111201156

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine (CID 111354194) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is CCOc1ccc(C2(CN/C(=N/C)NCCc3ccco3)CCOCC2)cc1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
The InChIKey is OHHGYJIAQQVEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-27-20-8-6-18(7-9-20)22(11-15-26-16-12-22)17-25-21(23-2)24-13-10-19-5-4-14-28-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine has a molecular weight of 385.51 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111354194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).