3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

C16H25IN4O3 — CID 111379884

IUPAC3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C16H24N4O3.HI/c1-17-16(19-9-7-15(21)20(2)3)18-8-6-12-4-5-13-14(10-12)23-11-22-13;/h4-5,10H,6-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeySCOVCFLTDWLMMI-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.22
Rot. Bonds6

About 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111379884) has the molecular formula C16H25IN4O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111379884
Molecular FormulaC16H25IN4O3
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Name3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)C)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C16H24N4O3.HI/c1-17-16(19-9-7-15(21)20(2)3)18-8-6-12-4-5-13-14(10-12)23-11-22-13;/h4-5,10H,6-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeySCOVCFLTDWLMMI-UHFFFAOYSA-N
XLogP1.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.22
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'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111381072
methyl 6-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111380111
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
methyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111380470
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111379884) is 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)C)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is SCOVCFLTDWLMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.HI/c1-17-16(19-9-7-15(21)20(2)3)18-8-6-12-4-5-13-14(10-12)23-11-22-13;/h4-5,10H,6-9,11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 448.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111379884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).