2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C18H25IN4O2 — CID 111083416

IUPAC2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C18H24N4O2.HI/c1-3-4-12-24-17-14(6-5-11-20-17)13-21-18(19)22-15-7-9-16(23-2)10-8-15;/h5-11H,3-4,12-13H2,1-2H3,(H3,19,21,22);1H
InChIKeyNLGHBMMYBHHXNP-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.81
Rot. Bonds8

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111083416) has the molecular formula C18H25IN4O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111083416
Molecular FormulaC18H25IN4O2
Molecular Weight456.33 g/mol
Exact Mass456.10
IUPAC Name2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCCOc1ncccc1C/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C18H24N4O2.HI/c1-3-4-12-24-17-14(6-5-11-20-17)13-21-18(19)22-15-7-9-16(23-2)10-8-15;/h5-11H,3-4,12-13H2,1-2H3,(H3,19,21,22);1H
InChIKeyNLGHBMMYBHHXNP-UHFFFAOYSA-N
XLogP3.81
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.81
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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111050696
2-[(2-butoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111083455
1-(4-ethylphenyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111050638
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111083402
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111083416) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is CCCCOc1ncccc1C/N=C(\N)Nc1ccc(OC)cc1.I.
What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is NLGHBMMYBHHXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.HI/c1-3-4-12-24-17-14(6-5-11-20-17)13-21-18(19)22-15-7-9-16(23-2)10-8-15;/h5-11H,3-4,12-13H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111083416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).