2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C19H33IN4OS — CID 119141797

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCCO1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C19H32N4OS.HI/c1-20-19(22-14-16-8-3-4-11-24-16)21-13-15-7-5-10-23(2)18(15)17-9-6-12-25-17;/h6,9,12,15-16,18H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyGKHHOJCZACJRGZ-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.48
Rot. Bonds5

About 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119141797) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
PubChem CID119141797
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCCO1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C19H32N4OS.HI/c1-20-19(22-14-16-8-3-4-11-24-16)21-13-15-7-5-10-23(2)18(15)17-9-6-12-25-17;/h6,9,12,15-16,18H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyGKHHOJCZACJRGZ-UHFFFAOYSA-N
XLogP3.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.48
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-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666065
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666837
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666862
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111665889
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666449
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666313
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666493

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 119141797) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCCO1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is GKHHOJCZACJRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-20-19(22-14-16-8-3-4-11-24-16)21-13-15-7-5-10-23(2)18(15)17-9-6-12-25-17;/h6,9,12,15-16,18H,3-5,7-8,10-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119141797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).