2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine

C22H31N3O4 — CID 110050428

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-26-20-9-8-17(14-21(20)27-2)15-24-22(23-11-10-18-7-5-13-28-18)25-16-19-6-3-4-12-29-19/h5,7-9,13-14,19H,3-4,6,10-12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySRVHDAQDHKXSSP-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.14
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine (PubChem CID 110050428) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
PubChem CID110050428
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-26-20-9-8-17(14-21(20)27-2)15-24-22(23-11-10-18-7-5-13-28-18)25-16-19-6-3-4-12-29-19/h5,7-9,13-14,19H,3-4,6,10-12,15-16H2,1-2H3,(H2,23,24,25)
InChIKeySRVHDAQDHKXSSP-UHFFFAOYSA-N
XLogP3.14
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-[2-(oxan-2-yl)ethyl]guanidine
CID 110051032
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111841411
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 110051530
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051144
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050437

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine (CID 110050428) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine is COc1ccc(C/N=C(\NCCc2ccco2)NCC2CCCCO2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?
The InChIKey is SRVHDAQDHKXSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-26-20-9-8-17(14-21(20)27-2)15-24-22(23-11-10-18-7-5-13-28-18)25-16-19-6-3-4-12-29-19/h5,7-9,13-14,19H,3-4,6,10-12,15-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 110050428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).