1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C17H27ClIN3O — CID 111838936

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-14-6-4-8-16(14)22)20-10-9-13-5-3-7-15(18)11-13;/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyAAZCJYXLVGNNEV-UHFFFAOYSA-N
MW451.78 g/mol
LogP3.22
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111838936) has the molecular formula C17H27ClIN3O and a molecular weight of 451.78 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111838936
Molecular FormulaC17H27ClIN3O
Molecular Weight451.78 g/mol
Exact Mass451.09
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-14-6-4-8-16(14)22)20-10-9-13-5-3-7-15(18)11-13;/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyAAZCJYXLVGNNEV-UHFFFAOYSA-N
XLogP3.22
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.78
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111838870
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668574
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111357837
2-(cyclopropylmethyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134664
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111840338
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111358575
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358419
5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908580
N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111357775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111838936) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCC1O)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is AAZCJYXLVGNNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O.HI/c1-2-19-17(21-12-14-6-4-8-16(14)22)20-10-9-13-5-3-7-15(18)11-13;/h3,5,7,11,14,16,22H,2,4,6,8-10,12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 451.78 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111838936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).