1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

C20H34IN3O2 — CID 111190623

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCc1ccccc1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-2-21-20(23-18-9-11-19(24)12-10-18)22-14-6-15-25-16-13-17-7-4-3-5-8-17;/h3-5,7-8,18-19,24H,2,6,9-16H2,1H3,(H2,21,22,23);1H
InChIKeyPMMBCXPUHJBDQS-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.11
Rot. Bonds9

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111190623) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111190623
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCc1ccccc1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H33N3O2.HI/c1-2-21-20(23-18-9-11-19(24)12-10-18)22-14-6-15-25-16-13-17-7-4-3-5-8-17;/h3-5,7-8,18-19,24H,2,6,9-16H2,1H3,(H2,21,22,23);1H
InChIKeyPMMBCXPUHJBDQS-UHFFFAOYSA-N
XLogP3.11
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
2-(3-butoxypropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189864
1-ethyl-3-(2-methylcyclopropyl)-2-[4-(2-phenylethoxy)butyl]guanidine
CID 111961129
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111189936
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide (CID 111190623) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCc1ccccc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PMMBCXPUHJBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-2-21-20(23-18-9-11-19(24)12-10-18)22-14-6-15-25-16-13-17-7-4-3-5-8-17;/h3-5,7-8,18-19,24H,2,6,9-16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).