3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one

C20H27N3O2 — CID 3803861

IUPAC3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
SMILESCCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22)
InChIKeyAORQFQRMBKGVPL-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.95
Rot. Bonds6

About 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one

3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one (PubChem CID 3803861) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
PubChem CID3803861
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one
SMILESCCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2
InChIInChI=1S/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22)
InChIKeyAORQFQRMBKGVPL-UHFFFAOYSA-N
XLogP2.95
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one (CID 3803861) is 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one is CCn1c(NCCCO)nc2c(c1=O)C(C)(CC)Cc1ccccc1-2.
What is the InChIKey of 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is AORQFQRMBKGVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-20(3)13-14-9-6-7-10-15(14)17-16(20)18(25)23(5-2)19(22-17)21-11-8-12-24/h6-7,9-10,24H,4-5,8,11-13H2,1-3H3,(H,21,22).
What are the key properties of 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one?
3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 341.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2-(3-hydroxypropylamino)-5-methyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 3803861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).