2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one

C22H26N3O+ — CID 135612925

IUPAC2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O/c1-16(21-23-20-10-6-5-9-19(20)22(26)24-21)25-13-11-18(12-14-25)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,24,26)/p+1/t16-/m1/s1
InChIKeyKSUXPFZJYNCRHV-MRXNPFEDSA-O
MW348.47 g/mol
LogP2.52
Rot. Bonds4

About 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one

2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 135612925) has the molecular formula C22H26N3O+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
PubChem CID135612925
Molecular FormulaC22H26N3O+
Molecular Weight348.47 g/mol
Exact Mass348.21
IUPAC Name2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one
SMILESC[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O/c1-16(21-23-20-10-6-5-9-19(20)22(26)24-21)25-13-11-18(12-14-25)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,24,26)/p+1/t16-/m1/s1
InChIKeyKSUXPFZJYNCRHV-MRXNPFEDSA-O
XLogP2.52
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[(1S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135809096
2-[(1R)-1-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135811796
2-[(1R)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1,4-diium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135739690
2-[(1R)-1-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135612919
2-[(1S)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808016
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761
2-[(1S)-1-(2-phenylethylamino)ethyl]-3H-quinazolin-4-one
CID 135737118
2-(1-hydroxy-2-phenylethyl)-3H-quinazolin-4-one
CID 175537868
2-[(1R)-1-[methyl-[(1S)-1-phenylethyl]amino]ethyl]-3H-quinazolin-4-one
CID 136794259
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
methyl-[(4-methylphenyl)methyl]-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]azanium
CID 135808777

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one (CID 135612925) is 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one is C[C@H](c1nc2ccccc2c(=O)[nH]1)[NH+]1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is KSUXPFZJYNCRHV-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H25N3O/c1-16(21-23-20-10-6-5-9-19(20)22(26)24-21)25-13-11-18(12-14-25)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,23,24,26)/p+1/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 348.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-benzylpiperidin-1-ium-1-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135612925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).