1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C24H34IN3O3 — CID 111998306

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H33N3O3.HI/c1-4-25-23(27-17-24(13-8-14-24)19-9-6-5-7-10-19)26-16-20(28)18-11-12-21(29-2)22(15-18)30-3;/h5-7,9-12,15,20,28H,4,8,13-14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJBHPZMNRAAJXBJ-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.03
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111998306) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111998306
Molecular FormulaC24H34IN3O3
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H33N3O3.HI/c1-4-25-23(27-17-24(13-8-14-24)19-9-6-5-7-10-19)26-16-20(28)18-11-12-21(29-2)22(15-18)30-3;/h5-7,9-12,15,20,28H,4,8,13-14,16-17H2,1-3H3,(H2,25,26,27);1H
InChIKeyJBHPZMNRAAJXBJ-UHFFFAOYSA-N
XLogP4.03
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.03
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-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998325
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111986622
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999696
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111999409
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111757268
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111998306) is 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCC1)NCC(O)c1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is JBHPZMNRAAJXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-4-25-23(27-17-24(13-8-14-24)19-9-6-5-7-10-19)26-16-20(28)18-11-12-21(29-2)22(15-18)30-3;/h5-7,9-12,15,20,28H,4,8,13-14,16-17H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111998306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).