2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one

C22H25FN4O — CID 137253178

IUPAC2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCc1cc(F)ccc1N1CCC(NCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H25FN4O/c1-15-14-16(23)6-7-20(15)27-12-9-17(10-13-27)24-11-8-21-25-19-5-3-2-4-18(19)22(28)26-21/h2-7,14,17,24H,8-13H2,1H3,(H,25,26,28)
InChIKeyJTSKUXRUVCYNOR-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one

2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 137253178) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID137253178
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCc1cc(F)ccc1N1CCC(NCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H25FN4O/c1-15-14-16(23)6-7-20(15)27-12-9-17(10-13-27)24-11-8-21-25-19-5-3-2-4-18(19)22(28)26-21/h2-7,14,17,24H,8-13H2,1H3,(H,25,26,28)
InChIKeyJTSKUXRUVCYNOR-UHFFFAOYSA-N
XLogP3.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one (CID 137253178) is 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one is Cc1cc(F)ccc1N1CCC(NCCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is JTSKUXRUVCYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-15-14-16(23)6-7-20(15)27-12-9-17(10-13-27)24-11-8-21-25-19-5-3-2-4-18(19)22(28)26-21/h2-7,14,17,24H,8-13H2,1H3,(H,25,26,28).
What are the key properties of 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one?
2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137253178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).