1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine

C20H29N3O3 — CID 111664161

IUPAC1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C20H29N3O3/c1-6-21-19(22-12-16-9-7-14(2)17(11-16)25-5)23-13-20(4,24)18-10-8-15(3)26-18/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyYBBJFYJFADCPNV-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine (PubChem CID 111664161) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
PubChem CID111664161
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C20H29N3O3/c1-6-21-19(22-12-16-9-7-14(2)17(11-16)25-5)23-13-20(4,24)18-10-8-15(3)26-18/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyYBBJFYJFADCPNV-UHFFFAOYSA-N
XLogP2.87
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
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

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111663447
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111664566
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663305
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664322
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111664235
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111663847
N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
CID 111664187
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111663275

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine (CID 111664161) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(OC)c1)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
The InChIKey is YBBJFYJFADCPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-6-21-19(22-12-16-9-7-14(2)17(11-16)25-5)23-13-20(4,24)18-10-8-15(3)26-18/h7-11,24H,6,12-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine has a molecular weight of 359.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111664161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).