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

C21H31N3O3 — CID 111664235

IUPAC1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(C)C)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C21H31N3O3/c1-6-22-20(24-14-21(5,25)19-11-10-16(4)27-19)23-13-17-8-7-9-18(12-17)26-15(2)3/h7-12,15,25H,6,13-14H2,1-5H3,(H2,22,23,24)
InChIKeyNCQVCCRKPBVOPD-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.34
Rot. Bonds8

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

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 111664235) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID111664235
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC(C)C)c1)NCC(C)(O)c1ccc(C)o1
InChIInChI=1S/C21H31N3O3/c1-6-22-20(24-14-21(5,25)19-11-10-16(4)27-19)23-13-17-8-7-9-18(12-17)26-15(2)3/h7-12,15,25H,6,13-14H2,1-5H3,(H2,22,23,24)
InChIKeyNCQVCCRKPBVOPD-UHFFFAOYSA-N
XLogP3.34
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.34
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-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
N-tert-butyl-3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]benzamide
CID 111664187
N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111663524
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111611522
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111664161
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111664565
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111663447
N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111664476
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664322

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine (CID 111664235) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC(C)C)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-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is NCQVCCRKPBVOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-6-22-20(24-14-21(5,25)19-11-10-16(4)27-19)23-13-17-8-7-9-18(12-17)26-15(2)3/h7-12,15,25H,6,13-14H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 373.50 g/mol, XLogP of 3.34, 8 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-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 111664235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).