diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate

C18H19NO4 — CID 622585

IUPACdiethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)15(18(21)23-4-2)12-19-16-11-7-9-13-8-5-6-10-14(13)16/h5-12,19H,3-4H2,1-2H3
InChIKeyZBUCXHYSVWESIY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.26
Rot. Bonds6

About diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate

diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate (PubChem CID 622585) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate
PubChem CID622585
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namediethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2ccccc12)C(=O)OCC
InChIInChI=1S/C18H19NO4/c1-3-22-17(20)15(18(21)23-4-2)12-19-16-11-7-9-13-8-5-6-10-14(13)16/h5-12,19H,3-4H2,1-2H3
InChIKeyZBUCXHYSVWESIY-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate (CID 622585) is diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate?
The InChIKey is ZBUCXHYSVWESIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-17(20)15(18(21)23-4-2)12-19-16-11-7-9-13-8-5-6-10-14(13)16/h5-12,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate?
diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate has a molecular weight of 313.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(naphthalen-1-ylamino)methylidene]propanedioate is sourced from PubChem (CID 622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).