1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C19H36IN5S — CID 111839222

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCCCN1CCCCC1C.I
InChIInChI=1S/C19H35N5S.HI/c1-5-20-19(22-13-17-14-25-18(23-17)15(2)3)21-10-8-12-24-11-7-6-9-16(24)4;/h14-16H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyKRKCXIRGXNDBPT-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.20
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111839222) has the molecular formula C19H36IN5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111839222
Molecular FormulaC19H36IN5S
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCCCN1CCCCC1C.I
InChIInChI=1S/C19H35N5S.HI/c1-5-20-19(22-13-17-14-25-18(23-17)15(2)3)21-10-8-12-24-11-7-6-9-16(24)4;/h14-16H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyKRKCXIRGXNDBPT-UHFFFAOYSA-N
XLogP4.20
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.20
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'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111839791
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111621255
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111370871
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370938
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111370170
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
1-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834346
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111839222) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1csc(C(C)C)n1)NCCCN1CCCCC1C.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KRKCXIRGXNDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5S.HI/c1-5-20-19(22-13-17-14-25-18(23-17)15(2)3)21-10-8-12-24-11-7-6-9-16(24)4;/h14-16H,5-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 493.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).