1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H27IN4OS — CID 111893622

IUPAC1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1OC1CCCC1)NCc1sccc1C.I
InChIInChI=1S/C19H26N4OS.HI/c1-14-9-11-25-17(14)13-23-19(20-2)22-12-15-6-5-10-21-18(15)24-16-7-3-4-8-16;/h5-6,9-11,16H,3-4,7-8,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyWKDKJTJCUXENBQ-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.26
Rot. Bonds6

About 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893622) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893622
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC Name1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1OC1CCCC1)NCc1sccc1C.I
InChIInChI=1S/C19H26N4OS.HI/c1-14-9-11-25-17(14)13-23-19(20-2)22-12-15-6-5-10-21-18(15)24-16-7-3-4-8-16;/h5-6,9-11,16H,3-4,7-8,12-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyWKDKJTJCUXENBQ-UHFFFAOYSA-N
XLogP4.26
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.26
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

1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869742
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223273
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946109
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111595209
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284129
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893585
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111398265
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647150
3-[2-[[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669581
ethyl 4-[N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162645
3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421734
N-[(2-cycloheptyloxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62297718

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893622) is 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccnc1OC1CCCC1)NCc1sccc1C.I.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WKDKJTJCUXENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-14-9-11-25-17(14)13-23-19(20-2)22-12-15-6-5-10-21-18(15)24-16-7-3-4-8-16;/h5-6,9-11,16H,3-4,7-8,12-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).