1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C20H36IN5S — CID 111629275

IUPAC1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCCCSC.I
InChIInChI=1S/C20H35N5S.HI/c1-4-21-20(22-11-5-6-14-26-3)24-16-18-7-8-19(23-15-18)25-12-9-17(2)10-13-25;/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24);1H
InChIKeyRWFNXXJJROACTD-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.13
Rot. Bonds9

About 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111629275) has the molecular formula C20H36IN5S and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111629275
Molecular FormulaC20H36IN5S
Molecular Weight505.51 g/mol
Exact Mass505.17
IUPAC Name1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCCCSC.I
InChIInChI=1S/C20H35N5S.HI/c1-4-21-20(22-11-5-6-14-26-3)24-16-18-7-8-19(23-15-18)25-12-9-17(2)10-13-25;/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24);1H
InChIKeyRWFNXXJJROACTD-UHFFFAOYSA-N
XLogP4.13
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629276
1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000296
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146334
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111279280
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416008
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118
1-cyclopentyl-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110989623
N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942084
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187853
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387059
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111653711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111629275) is 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is RWFNXXJJROACTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S.HI/c1-4-21-20(22-11-5-6-14-26-3)24-16-18-7-8-19(23-15-18)25-12-9-17(2)10-13-25;/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 505.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111629275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).