1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C18H31IN4O — CID 110977016

IUPAC1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccnc(OC2CCCC2)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)8-10-21-18(19-3)22-13-15-9-11-20-17(12-15)23-16-6-4-5-7-16;/h9,11-12,14,16H,4-8,10,13H2,1-3H3,(H2,19,21,22);1H
InChIKeyAGXUXKWYASLUCD-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.73
Rot. Bonds7

About 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977016) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110977016
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccnc(OC2CCCC2)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)8-10-21-18(19-3)22-13-15-9-11-20-17(12-15)23-16-6-4-5-7-16;/h9,11-12,14,16H,4-8,10,13H2,1-3H3,(H2,19,21,22);1H
InChIKeyAGXUXKWYASLUCD-UHFFFAOYSA-N
XLogP3.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.73
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-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400474
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111759192
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171340
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404762
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111049989
tert-butyl N-[3-[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886642
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093982
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954374

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110977016) is 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccnc(OC2CCCC2)c1.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is AGXUXKWYASLUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-14(2)8-10-21-18(19-3)22-13-15-9-11-20-17(12-15)23-16-6-4-5-7-16;/h9,11-12,14,16H,4-8,10,13H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).