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

C19H25N3O2 — CID 3762102

IUPAC5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21
InChIInChI=1S/C19H25N3O2/c1-4-19(2)12-13-8-5-6-9-14(13)16-15(19)17(24)22(3)18(21-16)20-10-7-11-23/h5-6,8-9,23H,4,7,10-12H2,1-3H3,(H,20,21)
InChIKeyYPLJWWREARAHAA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.47
Rot. Bonds5

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

5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one (PubChem CID 3762102) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one
PubChem CID3762102
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21
InChIInChI=1S/C19H25N3O2/c1-4-19(2)12-13-8-5-6-9-14(13)16-15(19)17(24)22(3)18(21-16)20-10-7-11-23/h5-6,8-9,23H,4,7,10-12H2,1-3H3,(H,20,21)
InChIKeyYPLJWWREARAHAA-UHFFFAOYSA-N
XLogP2.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.47
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 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one (CID 3762102) is 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2nc(NCCCO)n(C)c(=O)c21.
What is the InChIKey of 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one?
The InChIKey is YPLJWWREARAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-4-19(2)12-13-8-5-6-9-14(13)16-15(19)17(24)22(3)18(21-16)20-10-7-11-23/h5-6,8-9,23H,4,7,10-12H2,1-3H3,(H,20,21).
What are the key properties of 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one?
5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one has a molecular weight of 327.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-hydroxypropylamino)-3,5-dimethyl-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 3762102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).