2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate

C17H18N2O6 — CID 7337781

IUPAC2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
SMILESCOCCO/C(=N\Cc1ccco1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O6/c1-21-7-8-23-17(18-10-13-3-2-6-22-13)19-16(20)12-4-5-14-15(9-12)25-11-24-14/h2-6,9H,7-8,10-11H2,1H3,(H,18,19,20)
InChIKeyNEADPLYXORIDIM-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.96
Rot. Bonds6

About 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate

2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate (PubChem CID 7337781) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate.

Molecular Properties

Compound Name2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
PubChem CID7337781
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
SMILESCOCCO/C(=N\Cc1ccco1)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H18N2O6/c1-21-7-8-23-17(18-10-13-3-2-6-22-13)19-16(20)12-4-5-14-15(9-12)25-11-24-14/h2-6,9H,7-8,10-11H2,1H3,(H,18,19,20)
InChIKeyNEADPLYXORIDIM-UHFFFAOYSA-N
XLogP1.96
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
CID 7373607
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17439553
N-[(Z)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218263
N-[4-(furan-2-ylmethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112981821
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
2-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 94282177
2-ethoxyethyl N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-fluorobenzoyl)carbamimidate
CID 46125629
methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
CID 7350093
N-(1-chloro-3-methoxypropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 114154989

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate?
The IUPAC name of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate (CID 7337781) is 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate.
What is the SMILES notation for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate?
The canonical SMILES for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate is COCCO/C(=N\Cc1ccco1)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate?
The InChIKey is NEADPLYXORIDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-21-7-8-23-17(18-10-13-3-2-6-22-13)19-16(20)12-4-5-14-15(9-12)25-11-24-14/h2-6,9H,7-8,10-11H2,1H3,(H,18,19,20).
What are the key properties of 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate?
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate has a molecular weight of 346.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate is sourced from PubChem (CID 7337781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).