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

C19H22FIN4O3 — CID 111846352

IUPAC2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C19H21FN4O3.HI/c1-2-21-19(22-10-13-6-7-16-17(8-13)27-12-26-16)23-11-18(25)24-15-5-3-4-14(20)9-15;/h3-9H,2,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyFJHUQFJQOHOESC-UHFFFAOYSA-N
MW500.31 g/mol
LogP2.87
Rot. Bonds6

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

2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111846352) has the molecular formula C19H22FIN4O3 and a molecular weight of 500.31 g/mol. Its IUPAC name is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
PubChem CID111846352
Molecular FormulaC19H22FIN4O3
Molecular Weight500.31 g/mol
Exact Mass500.07
IUPAC Name2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)Nc1cccc(F)c1.I
InChIInChI=1S/C19H21FN4O3.HI/c1-2-21-19(22-10-13-6-7-16-17(8-13)27-12-26-16)23-11-18(25)24-15-5-3-4-14(20)9-15;/h3-9H,2,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyFJHUQFJQOHOESC-UHFFFAOYSA-N
XLogP2.87
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 52.87
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'}

Analyze 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;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'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111379924
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111843728
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111902535
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111231448
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111843880
2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111216379
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111954643
N-[3-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111843698

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide (CID 111846352) is 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(=O)Nc1cccc(F)c1.I.
What is the InChIKey of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
The InChIKey is FJHUQFJQOHOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.HI/c1-2-21-19(22-10-13-6-7-16-17(8-13)27-12-26-16)23-11-18(25)24-15-5-3-4-14(20)9-15;/h3-9H,2,10-12H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide?
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 500.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111846352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).