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

C18H30IN3O — CID 111321973

IUPAC1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C18H29N3O.HI/c1-4-19-17(20-13-18(22)11-7-8-12-18)21-15(3)16-10-6-5-9-14(16)2;/h5-6,9-10,15,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyQELSDZODCATLHI-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.53
Rot. Bonds5

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

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111321973) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111321973
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NC(C)c1ccccc1C.I
InChIInChI=1S/C18H29N3O.HI/c1-4-19-17(20-13-18(22)11-7-8-12-18)21-15(3)16-10-6-5-9-14(16)2;/h5-6,9-10,15,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyQELSDZODCATLHI-UHFFFAOYSA-N
XLogP3.53
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.53
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-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine
CID 111322060
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319760
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(3-methylbutan-2-yl)guanidine
CID 111000387
N-[2-[[ethylamino-[1-(2-methylphenyl)ethylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111321960
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987270
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111998337

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (CID 111321973) is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NC(C)c1ccccc1C.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is QELSDZODCATLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-4-19-17(20-13-18(22)11-7-8-12-18)21-15(3)16-10-6-5-9-14(16)2;/h5-6,9-10,15,22H,4,7-8,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111321973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).