1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

C15H29IN4O2 — CID 119152554

IUPAC1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C15H28N4O2.HI/c1-2-16-14(19-12-6-7-13(20)17-10-12)18-11-15(21)8-4-3-5-9-15;/h12,21H,2-11H2,1H3,(H,17,20)(H2,16,18,19);1H
InChIKeyROFVBYGLESBVBI-UHFFFAOYSA-N
MW424.33 g/mol
LogP1.13
Rot. Bonds4

About 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119152554) has the molecular formula C15H29IN4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119152554
Molecular FormulaC15H29IN4O2
Molecular Weight424.33 g/mol
Exact Mass424.13
IUPAC Name1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCCCC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C15H28N4O2.HI/c1-2-16-14(19-12-6-7-13(20)17-10-12)18-11-15(21)8-4-3-5-9-15;/h12,21H,2-11H2,1H3,(H,17,20)(H2,16,18,19);1H
InChIKeyROFVBYGLESBVBI-UHFFFAOYSA-N
XLogP1.13
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156132
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 119156133
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-ethyl-3-(3-ethylcyclohexyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995647
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111996825
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111990416
N-cyclopropyl-3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 111995111
1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157037

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119152554) is 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCCC1)NC1CCC(=O)NC1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is ROFVBYGLESBVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2.HI/c1-2-16-14(19-12-6-7-13(20)17-10-12)18-11-15(21)8-4-3-5-9-15;/h12,21H,2-11H2,1H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 424.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119152554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).