2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C23H27IN4O2 — CID 111061038

IUPAC2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCCc1ccccc1
InChIInChI=1S/C23H26N4O2.HI/c24-23(25-14-13-19-7-3-1-4-8-19)27-18-20-11-12-22(26-17-20)29-16-15-28-21-9-5-2-6-10-21;/h1-12,17H,13-16,18H2,(H3,24,25,27);1H
InChIKeyKTXDQPIBGXRCCZ-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.80
Rot. Bonds10

About 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111061038) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111061038
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC Name2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCCc1ccccc1
InChIInChI=1S/C23H26N4O2.HI/c24-23(25-14-13-19-7-3-1-4-8-19)27-18-20-11-12-22(26-17-20)29-16-15-28-21-9-5-2-6-10-21;/h1-12,17H,13-16,18H2,(H3,24,25,27);1H
InChIKeyKTXDQPIBGXRCCZ-UHFFFAOYSA-N
XLogP3.80
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.80
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-butyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061031
2-[(6-chloro-3-pyridinyl)methyl]-1-(2-phenylethyl)guanidine
CID 111041913
1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061059
1-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111040842
1,1,3,3-tetramethyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111061060
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111061075
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111052997
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
1-ethyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193274
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
2-[(6-methoxy-3-pyridinyl)methyl]-1-propylguanidine;hydroiodide
CID 110924455

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111061038) is 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(OCCOc2ccccc2)nc1)NCCc1ccccc1.
What is the InChIKey of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is KTXDQPIBGXRCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c24-23(25-14-13-19-7-3-1-4-8-19)27-18-20-11-12-22(26-17-20)29-16-15-28-21-9-5-2-6-10-21;/h1-12,17H,13-16,18H2,(H3,24,25,27);1H.
What are the key properties of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111061038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).