3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride

C28H32ClN3O2 — CID 45263322

IUPAC3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
SMILESCCOc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O2.ClH/c1-2-33-24-12-8-9-21(19-24)20-30-17-15-23(16-18-30)31-27(22-10-4-3-5-11-22)25-13-6-7-14-26(25)29-28(31)32;/h3-14,19,23,27H,2,15-18,20H2,1H3,(H,29,32);1H
InChIKeyBAPKUSMVDAHQJF-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.11
Rot. Bonds6

About 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride

3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride (PubChem CID 45263322) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
PubChem CID45263322
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
SMILESCCOc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl
InChIInChI=1S/C28H31N3O2.ClH/c1-2-33-24-12-8-9-21(19-24)20-30-17-15-23(16-18-30)31-27(22-10-4-3-5-11-22)25-13-6-7-14-26(25)29-28(31)32;/h3-14,19,23,27H,2,15-18,20H2,1H3,(H,29,32);1H
InChIKeyBAPKUSMVDAHQJF-UHFFFAOYSA-N
XLogP6.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The IUPAC name of 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride (CID 45263322) is 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride.
What is the SMILES notation for 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The canonical SMILES for 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride is CCOc1cccc(CN2CCC(N3C(=O)Nc4ccccc4C3c3ccccc3)CC2)c1.Cl.
What is the InChIKey of 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
The InChIKey is BAPKUSMVDAHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2.ClH/c1-2-33-24-12-8-9-21(19-24)20-30-17-15-23(16-18-30)31-27(22-10-4-3-5-11-22)25-13-6-7-14-26(25)29-28(31)32;/h3-14,19,23,27H,2,15-18,20H2,1H3,(H,29,32);1H.
What are the key properties of 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride?
3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride has a molecular weight of 478.04 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride is sourced from PubChem (CID 45263322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).