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

C24H35N3O4 — CID 111398893

IUPAC1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCCCOCc3ccco3)CCOCC2)cc1
InChIInChI=1S/C24H35N3O4/c1-3-30-21-9-7-20(8-10-21)24(11-16-28-17-12-24)19-27-23(25-2)26-13-5-14-29-18-22-6-4-15-31-22/h4,6-10,15H,3,5,11-14,16-19H2,1-2H3,(H2,25,26,27)
InChIKeyQJQOZSAYVYKKFS-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.50
Rot. Bonds11

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

1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (PubChem CID 111398893) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
PubChem CID111398893
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
SMILESCCOc1ccc(C2(CN/C(=N/C)NCCCOCc3ccco3)CCOCC2)cc1
InChIInChI=1S/C24H35N3O4/c1-3-30-21-9-7-20(8-10-21)24(11-16-28-17-12-24)19-27-23(25-2)26-13-5-14-29-18-22-6-4-15-31-22/h4,6-10,15H,3,5,11-14,16-19H2,1-2H3,(H2,25,26,27)
InChIKeyQJQOZSAYVYKKFS-UHFFFAOYSA-N
XLogP3.50
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354194
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399655
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939321
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111399863
1-[(1-ethylcyclobutyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 109469798
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111367785
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-[4-(4-fluorophenoxy)butyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398428
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine (CID 111398893) is 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is CCOc1ccc(C2(CN/C(=N/C)NCCCOCc3ccco3)CCOCC2)cc1.
What is the InChIKey of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
The InChIKey is QJQOZSAYVYKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-3-30-21-9-7-20(8-10-21)24(11-16-28-17-12-24)19-27-23(25-2)26-13-5-14-29-18-22-6-4-15-31-22/h4,6-10,15H,3,5,11-14,16-19H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine?
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine has a molecular weight of 429.56 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111398893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).