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

C17H27IN4O3 — CID 111845826

IUPAC3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NC(C)C.I
InChIInChI=1S/C17H26N4O3.HI/c1-4-18-17(19-8-7-16(22)21-12(2)3)20-10-13-5-6-14-15(9-13)24-11-23-14;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAGUSGDVAIRFTEQ-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.00
Rot. Bonds7

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

3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111845826) has the molecular formula C17H27IN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111845826
Molecular FormulaC17H27IN4O3
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Name3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NC(C)C.I
InChIInChI=1S/C17H26N4O3.HI/c1-4-18-17(19-8-7-16(22)21-12(2)3)20-10-13-5-6-14-15(9-13)24-11-23-14;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyAGUSGDVAIRFTEQ-UHFFFAOYSA-N
XLogP2.00
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.00
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

3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
CID 111846347
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111845170
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126046
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111854174
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111845826) is 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCC(=O)NC(C)C.I.
What is the InChIKey of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is AGUSGDVAIRFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.HI/c1-4-18-17(19-8-7-16(22)21-12(2)3)20-10-13-5-6-14-15(9-13)24-11-23-14;/h5-6,9,12H,4,7-8,10-11H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 462.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111845826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).