1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine

C21H31N3O2 — CID 111672750

IUPAC1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C21H31N3O2/c1-5-22-20(24-15-21(4,25)19-12-9-13-26-19)23-14-18(16(2)3)17-10-7-6-8-11-17/h6-13,16,18,25H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyLRUFHAVXDOUPHO-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.48
Rot. Bonds8

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine (PubChem CID 111672750) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine
PubChem CID111672750
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCC(c1ccccc1)C(C)C
InChIInChI=1S/C21H31N3O2/c1-5-22-20(24-15-21(4,25)19-12-9-13-26-19)23-14-18(16(2)3)17-10-7-6-8-11-17/h6-13,16,18,25H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyLRUFHAVXDOUPHO-UHFFFAOYSA-N
XLogP3.48
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411016
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111510093
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672176
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672986
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-phenylpropyl)guanidine
CID 109418154
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671531
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111672355
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495185
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671609

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine (CID 111672750) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCC(c1ccccc1)C(C)C.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine?
The InChIKey is LRUFHAVXDOUPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-5-22-20(24-15-21(4,25)19-12-9-13-26-19)23-14-18(16(2)3)17-10-7-6-8-11-17/h6-13,16,18,25H,5,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine?
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine has a molecular weight of 357.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methyl-2-phenylbutyl)guanidine is sourced from PubChem (CID 111672750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).