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

C13H25IN4O2 — CID 119156132

IUPAC1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C13H24N4O2.HI/c1-2-14-12(16-9-13(19)6-3-7-13)17-10-4-5-11(18)15-8-10;/h10,19H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXCWUBCSBANPOKU-UHFFFAOYSA-N
MW396.27 g/mol
LogP0.35
Rot. Bonds4

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

1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119156132) has the molecular formula C13H25IN4O2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119156132
Molecular FormulaC13H25IN4O2
Molecular Weight396.27 g/mol
Exact Mass396.10
IUPAC Name1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCC(=O)NC1.I
InChIInChI=1S/C13H24N4O2.HI/c1-2-14-12(16-9-13(19)6-3-7-13)17-10-4-5-11(18)15-8-10;/h10,19H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H
InChIKeyXCWUBCSBANPOKU-UHFFFAOYSA-N
XLogP0.35
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 50.35
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
CID 119156133
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119152554
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119156266
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-(4,4-dimethylcyclohexyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111995365
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838288
1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119157037
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162139
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119156132) is 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1)NC1CCC(=O)NC1.I.
What is the InChIKey of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is XCWUBCSBANPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2.HI/c1-2-14-12(16-9-13(19)6-3-7-13)17-10-4-5-11(18)15-8-10;/h10,19H,2-9H2,1H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of 1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 396.27 g/mol, XLogP of 0.35, 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-hydroxycyclobutyl)methyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119156132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).