1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C20H28IN3O3 — CID 110948405

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O3.HI/c1-5-21-20(23-14(2)16-9-7-6-8-10-16)22-13-15-11-17(25-3)19(24)18(12-15)26-4;/h6-12,14,24H,5,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyKBDUMFYHOQJYBZ-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.84
Rot. Bonds7

About 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948405) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948405
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H27N3O3.HI/c1-5-21-20(23-14(2)16-9-7-6-8-10-16)22-13-15-11-17(25-3)19(24)18(12-15)26-4;/h6-12,14,24H,5,13H2,1-4H3,(H2,21,22,23);1H
InChIKeyKBDUMFYHOQJYBZ-UHFFFAOYSA-N
XLogP3.84
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176
1-ethyl-3-(1-phenylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110949940
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326411
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(1-phenylethyl)guanidine
CID 110948474
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376513
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111319669
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948405) is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is KBDUMFYHOQJYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-5-21-20(23-14(2)16-9-7-6-8-10-16)22-13-15-11-17(25-3)19(24)18(12-15)26-4;/h6-12,14,24H,5,13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).