1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C18H29IN6S — CID 111666141

IUPAC1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C18H28N6S.HI/c1-3-19-18(21-13-15-8-9-22-23-15)20-12-14-6-4-10-24(2)17(14)16-7-5-11-25-16;/h5,7-9,11,14,17H,3-4,6,10,12-13H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCOBNVKAWALPTAJ-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.23
Rot. Bonds6

About 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111666141) has the molecular formula C18H29IN6S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111666141
Molecular FormulaC18H29IN6S
Molecular Weight488.44 g/mol
Exact Mass488.12
IUPAC Name1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C18H28N6S.HI/c1-3-19-18(21-13-15-8-9-22-23-15)20-12-14-6-4-10-24(2)17(14)16-7-5-11-25-16;/h5,7-9,11,14,17H,3-4,6,10,12-13H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyCOBNVKAWALPTAJ-UHFFFAOYSA-N
XLogP3.23
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
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-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666269
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665895
1-ethyl-2-(furan-2-ylmethyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111665918
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666705
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666323
N-[[(2S,3R)-1-methyl-2-thiophen-2-ylpiperidin-3-yl]methyl]-1H-pyrazole-5-carboxamide
CID 129378000
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666736
1-butyl-3-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666645
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111987185
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 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111666141) is 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is COBNVKAWALPTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S.HI/c1-3-19-18(21-13-15-8-9-22-23-15)20-12-14-6-4-10-24(2)17(14)16-7-5-11-25-16;/h5,7-9,11,14,17H,3-4,6,10,12-13H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111666141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).