1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H25IN4O3 — CID 111136804

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C18H24N4O3.HI/c1-2-19-18(21-12-13-6-5-11-25-13)20-9-10-22-16(23)14-7-3-4-8-15(14)17(22)24;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,20,21);1H
InChIKeySQRBDFDOTNMZPT-UHFFFAOYSA-N
MW472.33 g/mol
LogP1.63
Rot. Bonds6

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111136804) has the molecular formula C18H25IN4O3 and a molecular weight of 472.33 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111136804
Molecular FormulaC18H25IN4O3
Molecular Weight472.33 g/mol
Exact Mass472.10
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C18H24N4O3.HI/c1-2-19-18(21-12-13-6-5-11-25-13)20-9-10-22-16(23)14-7-3-4-8-15(14)17(22)24;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,20,21);1H
InChIKeySQRBDFDOTNMZPT-UHFFFAOYSA-N
XLogP1.63
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136458
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111136917
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977082
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111136494
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111136804) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCN1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SQRBDFDOTNMZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.HI/c1-2-19-18(21-12-13-6-5-11-25-13)20-9-10-22-16(23)14-7-3-4-8-15(14)17(22)24;/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 472.33 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).