2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

C19H31IN4O3 — CID 111010002

IUPAC2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(22(4)13-18(24)23(6-2)7-3)21-12-15-14-25-16-10-8-9-11-17(16)26-15;/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21);1H
InChIKeyMKGWDTJNNYVNRQ-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.21
Rot. Bonds7

About 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide

2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (PubChem CID 111010002) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
PubChem CID111010002
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N(C)CC(=O)N(CC)CC.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(22(4)13-18(24)23(6-2)7-3)21-12-15-14-25-16-10-8-9-11-17(16)26-15;/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21);1H
InChIKeyMKGWDTJNNYVNRQ-UHFFFAOYSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
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'}

Analyze 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010407
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009779
4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110963367
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N,N-diethyl-2-[[N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010056
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009938
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111270714
2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111010318
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide (CID 111010002) is 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)N(C)CC(=O)N(CC)CC.I.
What is the InChIKey of 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
The InChIKey is MKGWDTJNNYVNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-5-20-19(22(4)13-18(24)23(6-2)7-3)21-12-15-14-25-16-10-8-9-11-17(16)26-15;/h8-11,15H,5-7,12-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide?
2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide is sourced from PubChem (CID 111010002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).