ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate

C20H24N4O4 — CID 4089906

IUPACethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=CC(C)(CCC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIInChI=1S/C20H24N4O4/c1-4-27-16(25)7-6-14-10-19(3,9-8-17(26)28-5-2)20(12-22,13-23)18(24)15(14)11-21/h10H,4-9,24H2,1-3H3
InChIKeyZPHVJSPLNJJWHZ-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.39
Rot. Bonds8

About ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate

ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate (PubChem CID 4089906) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate
PubChem CID4089906
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate
SMILESCCOC(=O)CCC1=CC(C)(CCC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIInChI=1S/C20H24N4O4/c1-4-27-16(25)7-6-14-10-19(3,9-8-17(26)28-5-2)20(12-22,13-23)18(24)15(14)11-21/h10H,4-9,24H2,1-3H3
InChIKeyZPHVJSPLNJJWHZ-UHFFFAOYSA-N
XLogP2.39
TPSA149.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Related Compounds

diethyl (3S)-5-amino-4,4,6-tricyano-3-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 51443837
ethyl 3-(2-amino-6-cyanophenyl)propanoate
CID 174437969
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
acetonitrile;ethyl 3-hydroxypropanoate
CID 22990060
ethyl 3-(4-amino-6-methylpyrimidin-5-yl)propanoate
CID 70859663
ethyl 3-(1-amino-2-oxocyclopropyl)propanoate
CID 57247494
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
ethyl 4-(4-cyano-1-methylindol-7-yl)butanoate
CID 67284122
ethyl 3-[(3R)-6-butyl-3-methyl-5-propyl-2H-pyridin-3-yl]propanoate
CID 122211622
ethyl 3-(4-amino-3-ethynylphenyl)propanoate
CID 142738602

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate (CID 4089906) is ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate is CCOC(=O)CCC1=CC(C)(CCC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N.
What is the InChIKey of ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate?
The InChIKey is ZPHVJSPLNJJWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-27-16(25)7-6-14-10-19(3,9-8-17(26)28-5-2)20(12-22,13-23)18(24)15(14)11-21/h10H,4-9,24H2,1-3H3.
What are the key properties of ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate?
ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate has a molecular weight of 384.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-amino-4,4,6-tricyano-3-(3-ethoxy-3-oxopropyl)-3-methylcyclohexa-1,5-dien-1-yl]propanoate is sourced from PubChem (CID 4089906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).