ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate

C14H16N2O4 — CID 3600323

IUPACethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
SMILESCCOC(=O)NN=C(C)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O4/c1-3-18-14(17)16-15-10(2)4-5-11-6-7-12-13(8-11)20-9-19-12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyMHGHYFAALAIMPT-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.55
Rot. Bonds4

About ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate

ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate (PubChem CID 3600323) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
PubChem CID3600323
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
SMILESCCOC(=O)NN=C(C)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H16N2O4/c1-3-18-14(17)16-15-10(2)4-5-11-6-7-12-13(8-11)20-9-19-12/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKeyMHGHYFAALAIMPT-UHFFFAOYSA-N
XLogP2.55
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
CID 7393274
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate?
The IUPAC name of ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate (CID 3600323) is ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate.
What is the SMILES notation for ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate?
The canonical SMILES for ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate is CCOC(=O)NN=C(C)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate?
The InChIKey is MHGHYFAALAIMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-18-14(17)16-15-10(2)4-5-11-6-7-12-13(8-11)20-9-19-12/h4-8H,3,9H2,1-2H3,(H,16,17).
What are the key properties of ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate?
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate has a molecular weight of 276.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate is sourced from PubChem (CID 3600323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).