diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate

C24H25NO4 — CID 102285037

IUPACdiethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate
SMILESC=C=C1c2ccccc2C(NCc2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-4-20-18-14-10-11-15-19(18)21(25-16-17-12-8-7-9-13-17)24(20,22(26)28-5-2)23(27)29-6-3/h7-15,21,25H,1,5-6,16H2,2-3H3
InChIKeyZKAOQFJNOGSTBX-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.81
Rot. Bonds7

About diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate

diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate (PubChem CID 102285037) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate
PubChem CID102285037
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namediethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate
SMILESC=C=C1c2ccccc2C(NCc2ccccc2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H25NO4/c1-4-20-18-14-10-11-15-19(18)21(25-16-17-12-8-7-9-13-17)24(20,22(26)28-5-2)23(27)29-6-3/h7-15,21,25H,1,5-6,16H2,2-3H3
InChIKeyZKAOQFJNOGSTBX-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-ethenylidene-1-(furan-2-ylamino)-1H-indene-2,2-dicarboxylate
CID 102285038
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
CID 132501368
benzene;ethyl N-benzylcarbamate
CID 67715166
ethyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513801
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
(E)-N-benzyl-3-ethoxy-3-hydroxyprop-2-enamide
CID 135040365
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate (CID 102285037) is diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate is C=C=C1c2ccccc2C(NCc2ccccc2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate?
The InChIKey is ZKAOQFJNOGSTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-20-18-14-10-11-15-19(18)21(25-16-17-12-8-7-9-13-17)24(20,22(26)28-5-2)23(27)29-6-3/h7-15,21,25H,1,5-6,16H2,2-3H3.
What are the key properties of diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate?
diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 102285037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).