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

C23H31N3O2 — CID 71716561

IUPAC8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCCC)ccc1-2
InChIInChI=1S/C23H31N3O2/c1-6-9-13-28-17-10-11-18-16(14-17)15-23(4,5)19-20(18)25-22(24-8-3)26(12-7-2)21(19)27/h7,10-11,14H,2,6,8-9,12-13,15H2,1,3-5H3,(H,24,25)
InChIKeyQJWXPGXXPXSDPM-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.54
Rot. Bonds8

About 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one

8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (PubChem CID 71716561) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
PubChem CID71716561
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one
SMILESC=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCCC)ccc1-2
InChIInChI=1S/C23H31N3O2/c1-6-9-13-28-17-10-11-18-16(14-17)15-23(4,5)19-20(18)25-22(24-8-3)26(12-7-2)21(19)27/h7,10-11,14H,2,6,8-9,12-13,15H2,1,3-5H3,(H,24,25)
InChIKeyQJWXPGXXPXSDPM-UHFFFAOYSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one (CID 71716561) is 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCCCC)ccc1-2.
What is the InChIKey of 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is QJWXPGXXPXSDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-6-9-13-28-17-10-11-18-16(14-17)15-23(4,5)19-20(18)25-22(24-8-3)26(12-7-2)21(19)27/h7,10-11,14H,2,6,8-9,12-13,15H2,1,3-5H3,(H,24,25).
What are the key properties of 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one?
8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 381.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butoxy-2-(ethylamino)-5,5-dimethyl-3-prop-2-enyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 71716561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).