2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid

C21H25N3O4 — CID 71718399

IUPAC2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2
InChIInChI=1S/C21H25N3O4/c1-5-9-24-19(27)17-18(23-20(24)22-6-2)15-8-7-14(28-12-16(25)26)10-13(15)11-21(17,3)4/h5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,22,23)(H,25,26)
InChIKeyXOOAVUIEVGAVPV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.83
Rot. Bonds7

About 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid

2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid (PubChem CID 71718399) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid
PubChem CID71718399
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2
InChIInChI=1S/C21H25N3O4/c1-5-9-24-19(27)17-18(23-20(24)22-6-2)15-8-7-14(28-12-16(25)26)10-13(15)11-21(17,3)4/h5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,22,23)(H,25,26)
InChIKeyXOOAVUIEVGAVPV-UHFFFAOYSA-N
XLogP2.83
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid?
The IUPAC name of 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid (CID 71718399) is 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid?
The canonical SMILES for 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid is C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC(=O)O)ccc1-2.
What is the InChIKey of 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid?
The InChIKey is XOOAVUIEVGAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-9-24-19(27)17-18(23-20(24)22-6-2)15-8-7-14(28-12-16(25)26)10-13(15)11-21(17,3)4/h5,7-8,10H,1,6,9,11-12H2,2-4H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid?
2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethylamino)-5,5-dimethyl-4-oxo-3-prop-2-enyl-6H-benzo[h]quinazolin-8-yl]oxy]acetic acid is sourced from PubChem (CID 71718399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).