1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H29N3O5 — CID 111518289

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)(O)c1ccco1
InChIInChI=1S/C20H29N3O5/c1-6-21-19(23-13-20(2,24)17-8-7-9-28-17)22-12-14-10-15(25-3)18(27-5)16(11-14)26-4/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyLTIPGYXESFHAOM-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.27
Rot. Bonds9

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111518289) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111518289
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)(O)c1ccco1
InChIInChI=1S/C20H29N3O5/c1-6-21-19(23-13-20(2,24)17-8-7-9-28-17)22-12-14-10-15(25-3)18(27-5)16(11-14)26-4/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyLTIPGYXESFHAOM-UHFFFAOYSA-N
XLogP2.27
TPSA97.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111663447
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine
CID 111672998
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672345
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672851
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672609
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111671800
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111672443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111518289) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)(O)c1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is LTIPGYXESFHAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-6-21-19(23-13-20(2,24)17-8-7-9-28-17)22-12-14-10-15(25-3)18(27-5)16(11-14)26-4/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 391.47 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111518289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).