3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H28N4O3 — CID 111632785

IUPAC3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H28N4O3/c1-3-24-22(25-12-11-16-7-6-8-17(13-16)21(27)23-2)26-14-18-15-28-19-9-4-5-10-20(19)29-18/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyUZHZNEGDTKXSKR-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.98
Rot. Bonds7

About 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632785) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632785
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C22H28N4O3/c1-3-24-22(25-12-11-16-7-6-8-17(13-16)21(27)23-2)26-14-18-15-28-19-9-4-5-10-20(19)29-18/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,23,27)(H2,24,25,26)
InChIKeyUZHZNEGDTKXSKR-UHFFFAOYSA-N
XLogP1.98
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.98
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'}

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Related Compounds

3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670260
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111271125
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270835
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
3-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631884
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631684
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632785) is 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is UZHZNEGDTKXSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-24-22(25-12-11-16-7-6-8-17(13-16)21(27)23-2)26-14-18-15-28-19-9-4-5-10-20(19)29-18/h4-10,13,18H,3,11-12,14-15H2,1-2H3,(H,23,27)(H2,24,25,26).
What are the key properties of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).