2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one

C22H31N3O2 — CID 42715373

IUPAC2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one
SMILESCCCCCC(=O)N1CCC(Cn2c(CC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-3-5-6-11-21(26)24-14-12-17(13-15-24)16-25-20(4-2)23-19-10-8-7-9-18(19)22(25)27/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyXRFSXXKJONVMCU-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.78
Rot. Bonds7

About 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one

2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one (PubChem CID 42715373) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one
PubChem CID42715373
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one
SMILESCCCCCC(=O)N1CCC(Cn2c(CC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C22H31N3O2/c1-3-5-6-11-21(26)24-14-12-17(13-15-24)16-25-20(4-2)23-19-10-8-7-9-18(19)22(25)27/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyXRFSXXKJONVMCU-UHFFFAOYSA-N
XLogP3.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one (CID 42715373) is 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one is CCCCCC(=O)N1CCC(Cn2c(CC)nc3ccccc3c2=O)CC1.
What is the InChIKey of 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one?
The InChIKey is XRFSXXKJONVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-5-6-11-21(26)24-14-12-17(13-15-24)16-25-20(4-2)23-19-10-8-7-9-18(19)22(25)27/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one?
2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one has a molecular weight of 369.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(1-hexanoylpiperidin-4-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 42715373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).