1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

C19H27IN4O2 — CID 111417594

IUPAC1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCOc1ccccc1.I
InChIInChI=1S/C19H26N4O2.HI/c1-3-20-19(23-15-16-10-11-18(24-2)22-14-16)21-12-7-13-25-17-8-5-4-6-9-17;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,20,21,23);1H
InChIKeyNRBKOKDYSBCOQQ-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.23
Rot. Bonds9

About 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide

1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111417594) has the molecular formula C19H27IN4O2 and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111417594
Molecular FormulaC19H27IN4O2
Molecular Weight470.36 g/mol
Exact Mass470.12
IUPAC Name1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCOc1ccccc1.I
InChIInChI=1S/C19H26N4O2.HI/c1-3-20-19(23-15-16-10-11-18(24-2)22-14-16)21-12-7-13-25-17-8-5-4-6-9-17;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,20,21,23);1H
InChIKeyNRBKOKDYSBCOQQ-UHFFFAOYSA-N
XLogP3.23
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111222676
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005135
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006588
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111946372
1-ethyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193274
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111946373

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111417594) is 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NCCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is NRBKOKDYSBCOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.HI/c1-3-20-19(23-15-16-10-11-18(24-2)22-14-16)21-12-7-13-25-17-8-5-4-6-9-17;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111417594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).