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

C18H30IN3O3 — CID 110989872

IUPAC1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NC1CCCC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-19-18(21-14-8-6-7-9-14)20-12-13-10-11-15(22-2)17(24-4)16(13)23-3;/h10-11,14H,5-9,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyNEEGPKVKMNALHO-UHFFFAOYSA-N
MW463.36 g/mol
LogP3.33
Rot. Bonds7

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

1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 110989872) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID110989872
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Name1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NC1CCCC1.I
InChIInChI=1S/C18H29N3O3.HI/c1-5-19-18(21-14-8-6-7-9-14)20-12-13-10-11-15(22-2)17(24-4)16(13)23-3;/h10-11,14H,5-9,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyNEEGPKVKMNALHO-UHFFFAOYSA-N
XLogP3.33
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.33
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-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111919503
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111189157
1-cyclopentyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110991558
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111016956
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
1-cyclopentyl-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111790874
2-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111963778
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 110989872) is 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NEEGPKVKMNALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-5-19-18(21-14-8-6-7-9-14)20-12-13-10-11-15(22-2)17(24-4)16(13)23-3;/h10-11,14H,5-9,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).