2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one

C22H29N3O3 — CID 71720200

IUPAC2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c(OCCOC)cccc1-2
InChIInChI=1S/C22H29N3O3/c1-6-11-25-20(26)18-19(24-21(25)23-7-2)15-9-8-10-17(28-13-12-27-5)16(15)14-22(18,3)4/h6,8-10H,1,7,11-14H2,2-5H3,(H,23,24)
InChIKeyQEHJFYFYFYPFNY-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.39
Rot. Bonds8

About 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one

2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (PubChem CID 71720200) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
PubChem CID71720200
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c(OCCOC)cccc1-2
InChIInChI=1S/C22H29N3O3/c1-6-11-25-20(26)18-19(24-21(25)23-7-2)15-9-8-10-17(28-13-12-27-5)16(15)14-22(18,3)4/h6,8-10H,1,7,11-14H2,2-5H3,(H,23,24)
InChIKeyQEHJFYFYFYPFNY-UHFFFAOYSA-N
XLogP3.39
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (CID 71720200) is 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1c(OCCOC)cccc1-2.
What is the InChIKey of 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is QEHJFYFYFYPFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-11-25-20(26)18-19(24-21(25)23-7-2)15-9-8-10-17(28-13-12-27-5)16(15)14-22(18,3)4/h6,8-10H,1,7,11-14H2,2-5H3,(H,23,24).
What are the key properties of 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 383.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-7-(2-methoxyethoxy)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 71720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).