ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate

C20H24N2O3 — CID 23450320

IUPACethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(N)c1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O3/c1-4-25-17(23)11-15-9-10-16(21)19(22)18(15)20(24)14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11,21-22H2,1-3H3
InChIKeyPZINXGRMPIUYTL-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate

ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate (PubChem CID 23450320) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate
PubChem CID23450320
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Nameethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N)c(N)c1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O3/c1-4-25-17(23)11-15-9-10-16(21)19(22)18(15)20(24)14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11,21-22H2,1-3H3
InChIKeyPZINXGRMPIUYTL-UHFFFAOYSA-N
XLogP3.31
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate (CID 23450320) is ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate is CCOC(=O)Cc1ccc(N)c(N)c1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate?
The InChIKey is PZINXGRMPIUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-25-17(23)11-15-9-10-16(21)19(22)18(15)20(24)14-7-5-13(6-8-14)12(2)3/h5-10,12H,4,11,21-22H2,1-3H3.
What are the key properties of ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate?
ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate has a molecular weight of 340.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,4-diamino-2-(4-propan-2-ylbenzoyl)phenyl]acetate is sourced from PubChem (CID 23450320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).