3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one

C28H31N5O — CID 59956249

IUPAC3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one
SMILESCCc1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccn1
InChIInChI=1S/C28H31N5O/c1-2-22-9-3-6-12-26(22)32(27-13-7-8-16-29-27)20-19-31-17-14-23(15-18-31)33-21-30-25-11-5-4-10-24(25)28(33)34/h3-13,16,21,23H,2,14-15,17-20H2,1H3
InChIKeyGPYDBTGPYBZQBU-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.83
Rot. Bonds7

About 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one

3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one (PubChem CID 59956249) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one
PubChem CID59956249
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one
SMILESCCc1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccn1
InChIInChI=1S/C28H31N5O/c1-2-22-9-3-6-12-26(22)32(27-13-7-8-16-29-27)20-19-31-17-14-23(15-18-31)33-21-30-25-11-5-4-10-24(25)28(33)34/h3-13,16,21,23H,2,14-15,17-20H2,1H3
InChIKeyGPYDBTGPYBZQBU-UHFFFAOYSA-N
XLogP4.83
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The IUPAC name of 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one (CID 59956249) is 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one is CCc1ccccc1N(CCN1CCC(n2cnc3ccccc3c2=O)CC1)c1ccccn1.
What is the InChIKey of 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one?
The InChIKey is GPYDBTGPYBZQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-2-22-9-3-6-12-26(22)32(27-13-7-8-16-29-27)20-19-31-17-14-23(15-18-31)33-21-30-25-11-5-4-10-24(25)28(33)34/h3-13,16,21,23H,2,14-15,17-20H2,1H3.
What are the key properties of 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one?
3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one has a molecular weight of 453.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-ethyl-N-pyridin-2-ylanilino)ethyl]piperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 59956249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).