1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

C23H35N3O4 — CID 111363317

IUPAC1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCCOc1ccc(C(C)N/C(=N/CC(O)c2ccco2)NCC)cc1OCCC
InChIInChI=1S/C23H35N3O4/c1-5-12-28-21-11-10-18(15-22(21)29-13-6-2)17(4)26-23(24-7-3)25-16-19(27)20-9-8-14-30-20/h8-11,14-15,17,19,27H,5-7,12-13,16H2,1-4H3,(H2,24,25,26)
InChIKeyLTGLVHBNPNPAAV-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.21
Rot. Bonds12

About 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (PubChem CID 111363317) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
PubChem CID111363317
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCCOc1ccc(C(C)N/C(=N/CC(O)c2ccco2)NCC)cc1OCCC
InChIInChI=1S/C23H35N3O4/c1-5-12-28-21-11-10-18(15-22(21)29-13-6-2)17(4)26-23(24-7-3)25-16-19(27)20-9-8-14-30-20/h8-11,14-15,17,19,27H,5-7,12-13,16H2,1-4H3,(H2,24,25,26)
InChIKeyLTGLVHBNPNPAAV-UHFFFAOYSA-N
XLogP4.21
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
1-butyl-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111152199
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-pentylguanidine;hydroiodide
CID 111130445
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111297687
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (CID 111363317) is 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is CCCOc1ccc(C(C)N/C(=N/CC(O)c2ccco2)NCC)cc1OCCC.
What is the InChIKey of 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The InChIKey is LTGLVHBNPNPAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-5-12-28-21-11-10-18(15-22(21)29-13-6-2)17(4)26-23(24-7-3)25-16-19(27)20-9-8-14-30-20/h8-11,14-15,17,19,27H,5-7,12-13,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine has a molecular weight of 417.55 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dipropoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111363317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).