2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate

C20H21FN2O5 — CID 46125629

IUPAC2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate
SMILESCCOCCO/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O5/c1-2-25-9-10-26-20(23-19(24)15-5-3-4-6-16(15)21)22-12-14-7-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24)
InChIKeyACBCASUOUWKJFL-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.89
Rot. Bonds7

About 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate

2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate (PubChem CID 46125629) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate.

Molecular Properties

Compound Name2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate
PubChem CID46125629
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate
SMILESCCOCCO/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1F
InChIInChI=1S/C20H21FN2O5/c1-2-25-9-10-26-20(23-19(24)15-5-3-4-6-16(15)21)22-12-14-7-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24)
InChIKeyACBCASUOUWKJFL-UHFFFAOYSA-N
XLogP2.89
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate 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

N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate?
The IUPAC name of 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate (CID 46125629) is 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate.
What is the SMILES notation for 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate?
The canonical SMILES for 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate is CCOCCO/C(=N\Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1F.
What is the InChIKey of 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate?
The InChIKey is ACBCASUOUWKJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-2-25-9-10-26-20(23-19(24)15-5-3-4-6-16(15)21)22-12-14-7-8-17-18(11-14)28-13-27-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,23,24).
What are the key properties of 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate?
2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate has a molecular weight of 388.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate is sourced from PubChem (CID 46125629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).