2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide

C17H31IN4S — CID 111125886

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)NC(C)C.I
InChIInChI=1S/C17H30N4S.HI/c1-13(2)20-17(18-4)19-12-15(16-6-5-11-22-16)21-9-7-14(3)8-10-21;/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQOGDOZPDPLKBLQ-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.71
Rot. Bonds5

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125886) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125886
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N1CCC(C)CC1)NC(C)C.I
InChIInChI=1S/C17H30N4S.HI/c1-13(2)20-17(18-4)19-12-15(16-6-5-11-22-16)21-9-7-14(3)8-10-21;/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20);1H
InChIKeyQOGDOZPDPLKBLQ-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 110975506
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111323542
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969967
N-tert-butyl-2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111323475
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029089
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125886) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCC(c1cccs1)N1CCC(C)CC1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is QOGDOZPDPLKBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-13(2)20-17(18-4)19-12-15(16-6-5-11-22-16)21-9-7-14(3)8-10-21;/h5-6,11,13-15H,7-10,12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).