1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide

C17H34IN3O2 — CID 111965836

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCCOC1CCCCC1.I
InChIInChI=1S/C17H33N3O2.HI/c1-2-18-16(20-13-17(14-21)9-10-17)19-11-6-12-22-15-7-4-3-5-8-15;/h15,21H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyBDOJMLNWNQVXLX-UHFFFAOYSA-N
MW439.38 g/mol
LogP2.67
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111965836) has the molecular formula C17H34IN3O2 and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111965836
Molecular FormulaC17H34IN3O2
Molecular Weight439.38 g/mol
Exact Mass439.17
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)CC1)NCCCOC1CCCCC1.I
InChIInChI=1S/C17H33N3O2.HI/c1-2-18-16(20-13-17(14-21)9-10-17)19-11-6-12-22-15-7-4-3-5-8-15;/h15,21H,2-14H2,1H3,(H2,18,19,20);1H
InChIKeyBDOJMLNWNQVXLX-UHFFFAOYSA-N
XLogP2.67
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.67
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-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111965845
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111398372
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111965789
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 109477383
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111397799
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111965836) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CO)CC1)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is BDOJMLNWNQVXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.HI/c1-2-18-16(20-13-17(14-21)9-10-17)19-11-6-12-22-15-7-4-3-5-8-15;/h15,21H,2-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 439.38 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111965836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).