2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H31IN4S — CID 111581595

IUPAC2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C17H30N4S.HI/c1-17(2,15-6-5-11-22-15)13-20-16(18-3)19-12-14-7-9-21(4)10-8-14;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyPMJUMYQVEKXCKP-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.15
Rot. Bonds5

About 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111581595) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111581595
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C17H30N4S.HI/c1-17(2,15-6-5-11-22-15)13-20-16(18-3)19-12-14-7-9-21(4)10-8-14;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyPMJUMYQVEKXCKP-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.15
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

2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582660
2-methyl-1-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 119158135
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581760
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581719
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109387824
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581310
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111581595) is 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCC1CCN(C)CC1)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is PMJUMYQVEKXCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-17(2,15-6-5-11-22-15)13-20-16(18-3)19-12-14-7-9-21(4)10-8-14;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111581595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).