1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111059514

IUPAC1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)NCCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-14-26-18-9-5-6-10-19(18)27-20-17(8-7-12-23-20)15-25-21(22)24-13-11-16(2)3;/h5-10,12,16H,4,11,13-15H2,1-3H3,(H3,22,24,25);1H
InChIKeyGFTVKPKSQITJBG-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.73
Rot. Bonds10

About 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111059514) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111059514
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCCOc1ccccc1Oc1ncccc1C/N=C(\N)NCCC(C)C.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-14-26-18-9-5-6-10-19(18)27-20-17(8-7-12-23-20)15-25-21(22)24-13-11-16(2)3;/h5-10,12,16H,4,11,13-15H2,1-3H3,(H3,22,24,25);1H
InChIKeyGFTVKPKSQITJBG-UHFFFAOYSA-N
XLogP4.73
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]-1-propylguanidine
CID 111059523
1-(3-methylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111083333
1-(2-methoxyphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059510
1-(4-methylphenyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059534
1-butyl-2-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111068670
1-ethyl-3-propan-2-yl-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111125911
1-(2-methoxyethyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 110918819
2-[(2-butoxy-3-pyridinyl)methyl]-1-(2-methoxyethyl)guanidine
CID 110918831
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090247
3-amino-2-methyl-N-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]butanamide
CID 120503036
1-butyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111050524
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111059514) is 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCCOc1ccccc1Oc1ncccc1C/N=C(\N)NCCC(C)C.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is GFTVKPKSQITJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-14-26-18-9-5-6-10-19(18)27-20-17(8-7-12-23-20)15-25-21(22)24-13-11-16(2)3;/h5-10,12,16H,4,11,13-15H2,1-3H3,(H3,22,24,25);1H.
What are the key properties of 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111059514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).