1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H37IN4O — CID 111019526

IUPAC1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCc2cc(C)ccc2OC)NCC)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-5-13-25-14-10-19(11-15-25)24-21(22-6-2)23-12-9-18-16-17(3)7-8-20(18)26-4;/h7-8,16,19H,5-6,9-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPEYVVMAABNVUOS-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.59
Rot. Bonds8

About 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019526) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111019526
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCc2cc(C)ccc2OC)NCC)CC1.I
InChIInChI=1S/C21H36N4O.HI/c1-5-13-25-14-10-19(11-15-25)24-21(22-6-2)23-12-9-18-16-17(3)7-8-20(18)26-4;/h7-8,16,19H,5-6,9-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyPEYVVMAABNVUOS-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111016956
1-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111142134
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327527
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388980
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017660
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111018211
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125766
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017499
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972798

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019526) is 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCc2cc(C)ccc2OC)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is PEYVVMAABNVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-5-13-25-14-10-19(11-15-25)24-21(22-6-2)23-12-9-18-16-17(3)7-8-20(18)26-4;/h7-8,16,19H,5-6,9-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).