2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one

C17H23N3O2 — CID 138006590

IUPAC2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one
SMILESCC1(CNCCOc2nc3ccccc3c(=O)[nH]2)CCCC1
InChIInChI=1S/C17H23N3O2/c1-17(8-4-5-9-17)12-18-10-11-22-16-19-14-7-3-2-6-13(14)15(21)20-16/h2-3,6-7,18H,4-5,8-12H2,1H3,(H,19,20,21)
InChIKeyQABLMDDLGLADJU-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one

2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one (PubChem CID 138006590) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one
PubChem CID138006590
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one
SMILESCC1(CNCCOc2nc3ccccc3c(=O)[nH]2)CCCC1
InChIInChI=1S/C17H23N3O2/c1-17(8-4-5-9-17)12-18-10-11-22-16-19-14-7-3-2-6-13(14)15(21)20-16/h2-3,6-7,18H,4-5,8-12H2,1H3,(H,19,20,21)
InChIKeyQABLMDDLGLADJU-UHFFFAOYSA-N
XLogP2.47
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one (CID 138006590) is 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one is CC1(CNCCOc2nc3ccccc3c(=O)[nH]2)CCCC1.
What is the InChIKey of 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one?
The InChIKey is QABLMDDLGLADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(8-4-5-9-17)12-18-10-11-22-16-19-14-7-3-2-6-13(14)15(21)20-16/h2-3,6-7,18H,4-5,8-12H2,1H3,(H,19,20,21).
What are the key properties of 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one?
2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one has a molecular weight of 301.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylcyclopentyl)methylamino]ethoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 138006590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).