1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine

C18H29N3O2 — CID 111004629

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCOc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-2-19-17(21-15-18(22)11-7-4-8-12-18)20-13-14-23-16-9-5-3-6-10-16/h3,5-6,9-10,22H,2,4,7-8,11-15H2,1H3,(H2,19,20,21)
InChIKeyCJZZYVYPBLNGLG-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.32
Rot. Bonds7

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine (PubChem CID 111004629) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine
PubChem CID111004629
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC1(O)CCCCC1)NCCOc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-2-19-17(21-15-18(22)11-7-4-8-12-18)20-13-14-23-16-9-5-3-6-10-16/h3,5-6,9-10,22H,2,4,7-8,11-15H2,1H3,(H2,19,20,21)
InChIKeyCJZZYVYPBLNGLG-UHFFFAOYSA-N
XLogP2.32
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.32
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'}

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Related Compounds

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834156
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276688
1-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571655
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111826890
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111998337
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462562
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363347
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111410899
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404749
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005490
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine (CID 111004629) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CC1(O)CCCCC1)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine?
The InChIKey is CJZZYVYPBLNGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-2-19-17(21-15-18(22)11-7-4-8-12-18)20-13-14-23-16-9-5-3-6-10-16/h3,5-6,9-10,22H,2,4,7-8,11-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).