1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

C23H36N4O3 — CID 111660499

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C23H36N4O3/c1-8-24-22(26-15-23(4,28)20-12-16(2)30-17(20)3)25-14-21(27(5)6)18-10-9-11-19(13-18)29-7/h9-13,21,28H,8,14-15H2,1-7H3,(H2,24,25,26)
InChIKeyKENDWDCRPGPHCV-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.97
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (PubChem CID 111660499) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
PubChem CID111660499
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C23H36N4O3/c1-8-24-22(26-15-23(4,28)20-12-16(2)30-17(20)3)25-14-21(27(5)6)18-10-9-11-19(13-18)29-7/h9-13,21,28H,8,14-15H2,1-7H3,(H2,24,25,26)
InChIKeyKENDWDCRPGPHCV-UHFFFAOYSA-N
XLogP2.97
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.97
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111662121
N-[2-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111661983
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314931
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111593458
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111660659
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine (CID 111660499) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC(c1cccc(OC)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
The InChIKey is KENDWDCRPGPHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-8-24-22(26-15-23(4,28)20-12-16(2)30-17(20)3)25-14-21(27(5)6)18-10-9-11-19(13-18)29-7/h9-13,21,28H,8,14-15H2,1-7H3,(H2,24,25,26).
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine has a molecular weight of 416.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine is sourced from PubChem (CID 111660499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).