1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H27IN4O — CID 111169429

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H26N4O.HI/c1-3-20-19(23-15-12-17-6-4-5-13-21-17)22-14-11-16-7-9-18(24-2)10-8-16;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyMGTDVKVPEPLPID-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.05
Rot. Bonds8

About 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111169429) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111169429
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C19H26N4O.HI/c1-3-20-19(23-15-12-17-6-4-5-13-21-17)22-14-11-16-7-9-18(24-2)10-8-16;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,20,22,23);1H
InChIKeyMGTDVKVPEPLPID-UHFFFAOYSA-N
XLogP3.05
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.05
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-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
methyl 4-[2-[[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111192985
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111782076
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111835823
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969434
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111169429) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccccn1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is MGTDVKVPEPLPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-3-20-19(23-15-12-17-6-4-5-13-21-17)22-14-11-16-7-9-18(24-2)10-8-16;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).