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

C23H30N4O3 — CID 111670260

IUPAC3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H30N4O3/c1-4-24-23(26-15-19-16-29-20-10-5-6-11-21(20)30-19)25-13-12-17-8-7-9-18(14-17)22(28)27(2)3/h5-11,14,19H,4,12-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyAXNVTQMHADMQMH-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.33
Rot. Bonds7

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

3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670260) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670260
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H30N4O3/c1-4-24-23(26-15-19-16-29-20-10-5-6-11-21(20)30-19)25-13-12-17-8-7-9-18(14-17)22(28)27(2)3/h5-11,14,19H,4,12-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyAXNVTQMHADMQMH-UHFFFAOYSA-N
XLogP2.33
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.33
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'}

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Related Compounds

3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632785
3-[2-[[N-ethyl-N'-[(4-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668577
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668574
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111271125
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
2-[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111270407
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111270714
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098

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,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670260) is 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CC1COc2ccccc2O1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is AXNVTQMHADMQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-24-23(26-15-19-16-29-20-10-5-6-11-21(20)30-19)25-13-12-17-8-7-9-18(14-17)22(28)27(2)3/h5-11,14,19H,4,12-13,15-16H2,1-3H3,(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,N-dimethylbenzamide?
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 410.52 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 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,N-dimethylbenzamide is sourced from PubChem (CID 111670260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).