ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate

C15H20N2O4 — CID 7373607

IUPACethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
SMILESCCO/C(=N\CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O4/c1-4-19-15(16-8-10(2)3)17-14(18)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyAYGMMNUWGWPYIW-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.19
Rot. Bonds4

About ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate

ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate (PubChem CID 7373607) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
PubChem CID7373607
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate
SMILESCCO/C(=N\CC(C)C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O4/c1-4-19-15(16-8-10(2)3)17-14(18)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18)
InChIKeyAYGMMNUWGWPYIW-UHFFFAOYSA-N
XLogP2.19
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7361437
2-methylpropyl N-(1,3-benzodioxole-5-carbonyl)-N'-hexylcarbamimidate
CID 42665445
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-prop-2-enylcarbamimidate
CID 7349732
2-methoxyethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(furan-2-ylmethyl)carbamimidate
CID 7337781
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
methyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-morpholin-4-ium-4-ylethyl)carbamimidate
CID 7350093
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate?
The IUPAC name of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate (CID 7373607) is ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate.
What is the SMILES notation for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate?
The canonical SMILES for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate is CCO/C(=N\CC(C)C)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate?
The InChIKey is AYGMMNUWGWPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-4-19-15(16-8-10(2)3)17-14(18)11-5-6-12-13(7-11)21-9-20-12/h5-7,10H,4,8-9H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate?
ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate has a molecular weight of 292.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,3-benzodioxole-5-carbonyl)-N'-(2-methylpropyl)carbamimidate is sourced from PubChem (CID 7373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).