2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

C15H23IN4O3 — CID 111843377

IUPAC2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCC.I
InChIInChI=1S/C15H22N4O3.HI/c1-3-16-14(20)9-19-15(17-4-2)18-8-11-5-6-12-13(7-11)22-10-21-12;/h5-7H,3-4,8-10H2,1-2H3,(H,16,20)(H2,17,18,19);1H
InChIKeyFXVOFCLCJUDXCI-UHFFFAOYSA-N
MW434.28 g/mol
LogP1.22
Rot. Bonds6

About 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111843377) has the molecular formula C15H23IN4O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
PubChem CID111843377
Molecular FormulaC15H23IN4O3
Molecular Weight434.28 g/mol
Exact Mass434.08
IUPAC Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCC.I
InChIInChI=1S/C15H22N4O3.HI/c1-3-16-14(20)9-19-15(17-4-2)18-8-11-5-6-12-13(7-11)22-10-21-12;/h5-7H,3-4,8-10H2,1-2H3,(H,16,20)(H2,17,18,19);1H
InChIKeyFXVOFCLCJUDXCI-UHFFFAOYSA-N
XLogP1.22
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111846352
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111845826
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (CID 111843377) is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is CCNC(=O)CN/C(=N/Cc1ccc2c(c1)OCO2)NCC.I.
What is the InChIKey of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is FXVOFCLCJUDXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.HI/c1-3-16-14(20)9-19-15(17-4-2)18-8-11-5-6-12-13(7-11)22-10-21-12;/h5-7H,3-4,8-10H2,1-2H3,(H,16,20)(H2,17,18,19);1H.
What are the key properties of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 434.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111843377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).