1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine

C23H36N4O2 — CID 111664255

IUPAC1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H36N4O2/c1-7-24-22(26-16-23(5,28)21-13-12-18(4)29-21)25-14-19-10-8-9-11-20(19)15-27(6)17(2)3/h8-13,17,28H,7,14-16H2,1-6H3,(H2,24,25,26)
InChIKeyYJSZPEIYZVLHJB-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.39
Rot. Bonds9

About 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine (PubChem CID 111664255) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
PubChem CID111664255
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C23H36N4O2/c1-7-24-22(26-16-23(5,28)21-13-12-18(4)29-21)25-14-19-10-8-9-11-20(19)15-27(6)17(2)3/h8-13,17,28H,7,14-16H2,1-6H3,(H2,24,25,26)
InChIKeyYJSZPEIYZVLHJB-UHFFFAOYSA-N
XLogP3.39
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.39
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

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-(quinolin-8-ylmethyl)guanidine
CID 111663359
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233
1-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127193
1-(2-ethoxyethyl)-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111896561
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111663522
1-butyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111152153
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111663509
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111663847
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111663508
1-cyclopropyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 110987658

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine (CID 111664255) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCC(C)(O)c1ccc(C)o1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
The InChIKey is YJSZPEIYZVLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-7-24-22(26-16-23(5,28)21-13-12-18(4)29-21)25-14-19-10-8-9-11-20(19)15-27(6)17(2)3/h8-13,17,28H,7,14-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine has a molecular weight of 400.57 g/mol, XLogP of 3.39, 9 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-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111664255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).