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

C19H32IN3O — CID 111987270

IUPAC1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H31N3O.HI/c1-4-20-18(22-14-19(23)10-5-6-11-19)21-13-16(3)17-9-7-8-15(2)12-17;/h7-9,12,16,23H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyFYIZQHQQRPKJDI-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.58
Rot. Bonds6

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

1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111987270) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111987270
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC Name1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCC1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C19H31N3O.HI/c1-4-20-18(22-14-19(23)10-5-6-11-19)21-13-16(3)17-9-7-8-15(2)12-17;/h7-9,12,16,23H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyFYIZQHQQRPKJDI-UHFFFAOYSA-N
XLogP3.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.58
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-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111988778
2-[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111659677
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111319572
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111659838
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111659327
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111987270) is 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is FYIZQHQQRPKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-4-20-18(22-14-19(23)10-5-6-11-19)21-13-16(3)17-9-7-8-15(2)12-17;/h7-9,12,16,23H,4-6,10-11,13-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 3.58, 6 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-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111987270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).