1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine

C25H31N3O3 — CID 111541202

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCOc1ccc(CCN/C(=N/CCc2ccco2)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C25H31N3O3/c1-19(21-8-5-4-6-9-21)28-25(27-16-14-22-10-7-17-31-22)26-15-13-20-11-12-23(29-2)24(18-20)30-3/h4-12,17-19H,13-16H2,1-3H3,(H2,26,27,28)
InChIKeyJZXDWEQODKALHN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.38
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (PubChem CID 111541202) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
PubChem CID111541202
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCOc1ccc(CCN/C(=N/CCc2ccco2)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C25H31N3O3/c1-19(21-8-5-4-6-9-21)28-25(27-16-14-22-10-7-17-31-22)26-15-13-20-11-12-23(29-2)24(18-20)30-3/h4-12,17-19H,13-16H2,1-3H3,(H2,26,27,28)
InChIKeyJZXDWEQODKALHN-UHFFFAOYSA-N
XLogP4.38
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.38
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

tert-butyl N-[2-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111753884
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
2-[3-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051275
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541053
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111337598
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclopropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753947
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (CID 111541202) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is COc1ccc(CCN/C(=N/CCc2ccco2)NC(C)c2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The InChIKey is JZXDWEQODKALHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19(21-8-5-4-6-9-21)28-25(27-16-14-22-10-7-17-31-22)26-15-13-20-11-12-23(29-2)24(18-20)30-3/h4-12,17-19H,13-16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine has a molecular weight of 421.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 111541202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).