2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

C19H33IN4S — CID 111528172

IUPAC2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)Cc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H32N4S.HI/c1-4-20-19(22-17-10-11-18(14-17)24-3)21-12-13-23(2)15-16-8-6-5-7-9-16;/h5-9,17-18H,4,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyCBMHFFAYBIGZJQ-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide

2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528172) has the molecular formula C19H33IN4S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528172
Molecular FormulaC19H33IN4S
Molecular Weight476.47 g/mol
Exact Mass476.15
IUPAC Name2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN(C)Cc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H32N4S.HI/c1-4-20-19(22-17-10-11-18(14-17)24-3)21-12-13-23(2)15-16-8-6-5-7-9-16;/h5-9,17-18H,4,10-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyCBMHFFAYBIGZJQ-UHFFFAOYSA-N
XLogP3.58
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.58
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-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530706
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111527898
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111528267
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921997
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530703
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530313
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111528214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528172) is 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CCN(C)Cc1ccccc1)NC1CCC(SC)C1.I.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is CBMHFFAYBIGZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S.HI/c1-4-20-19(22-17-10-11-18(14-17)24-3)21-12-13-23(2)15-16-8-6-5-7-9-16;/h5-9,17-18H,4,10-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 476.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).