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

C23H34IN3O3 — CID 111376513

IUPAC1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(C)c1ccccc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-6-24-23(25-13-12-17(2)19-10-8-7-9-11-19)26-16-18-14-20(27-3)22(29-5)21(15-18)28-4;/h7-11,14-15,17H,6,12-13,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyBPTOWLSWZDECFL-UHFFFAOYSA-N
MW527.45 g/mol
LogP4.58
Rot. Bonds10

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

1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376513) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376513
Molecular FormulaC23H34IN3O3
Molecular Weight527.45 g/mol
Exact Mass527.16
IUPAC Name1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(C)c1ccccc1.I
InChIInChI=1S/C23H33N3O3.HI/c1-6-24-23(25-13-12-17(2)19-10-8-7-9-11-19)26-16-18-14-20(27-3)22(29-5)21(15-18)28-4;/h7-11,14-15,17H,6,12-13,16H2,1-5H3,(H2,24,25,26);1H
InChIKeyBPTOWLSWZDECFL-UHFFFAOYSA-N
XLogP4.58
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 54.58
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-3-[3-(4-methoxyphenyl)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111641058
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-ethyl-3-(1-phenylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110949069
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111665598
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376513) is 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BPTOWLSWZDECFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-6-24-23(25-13-12-17(2)19-10-8-7-9-11-19)26-16-18-14-20(27-3)22(29-5)21(15-18)28-4;/h7-11,14-15,17H,6,12-13,16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-phenylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).