2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H36IN5S — CID 111497736

IUPAC2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C20H35N5S.HI/c1-21-19(22-11-8-18-7-6-16-26-18)23-17-20(9-14-24(2)15-10-20)25-12-4-3-5-13-25;/h6-7,16H,3-5,8-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyXXKHWAYRFGRUND-UHFFFAOYSA-N
MW505.51 g/mol
LogP3.02
Rot. Bonds6

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111497736) has the molecular formula C20H36IN5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111497736
Molecular FormulaC20H36IN5S
Molecular Weight505.51 g/mol
Exact Mass505.17
IUPAC Name2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCC1(N2CCCCC2)CCN(C)CC1.I
InChIInChI=1S/C20H35N5S.HI/c1-21-19(22-11-8-18-7-6-16-26-18)23-17-20(9-14-24(2)15-10-20)25-12-4-3-5-13-25;/h6-7,16H,3-5,8-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyXXKHWAYRFGRUND-UHFFFAOYSA-N
XLogP3.02
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.02
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-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111497737
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111988533
2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111821057
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111497406
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119148730
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111497228
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111990276
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711
2-methyl-1-[(1-methylcyclopentyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766427
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111497736) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCC1(N2CCCCC2)CCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XXKHWAYRFGRUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S.HI/c1-21-19(22-11-8-18-7-6-16-26-18)23-17-20(9-14-24(2)15-10-20)25-12-4-3-5-13-25;/h6-7,16H,3-5,8-15,17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 505.51 g/mol, XLogP of 3.02, 6 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-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111497736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).