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

C21H30IN3O3 — CID 110949069

IUPAC1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-6-22-21(24-15(2)17-10-8-7-9-11-17)23-14-16-12-18(25-3)20(27-5)19(13-16)26-4;/h7-13,15H,6,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyFXSGUYQKQQTVNG-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.15
Rot. Bonds8

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

1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110949069) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110949069
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-6-22-21(24-15(2)17-10-8-7-9-11-17)23-14-16-12-18(25-3)20(27-5)19(13-16)26-4;/h7-13,15H,6,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyFXSGUYQKQQTVNG-UHFFFAOYSA-N
XLogP4.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948405
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
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-ethyl-3-(1-phenylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110949940
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948901
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 110949069) is 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FXSGUYQKQQTVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-6-22-21(24-15(2)17-10-8-7-9-11-17)23-14-16-12-18(25-3)20(27-5)19(13-16)26-4;/h7-13,15H,6,14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110949069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).