4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C22H27N4O3+ — CID 53274432

IUPAC4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N4O3/c1-28-20-9-7-19(8-10-20)26-21(22(27)29-24-26)15-23-18-11-13-25(14-12-18)16-17-5-3-2-4-6-17/h2-10,18,23H,11-16H2,1H3/p+1
InChIKeyDKECZYVOOKJFRO-UHFFFAOYSA-O
MW395.48 g/mol
LogP2.01
Rot. Bonds7

About 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53274432) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53274432
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2CNC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N4O3/c1-28-20-9-7-19(8-10-20)26-21(22(27)29-24-26)15-23-18-11-13-25(14-12-18)16-17-5-3-2-4-6-17/h2-10,18,23H,11-16H2,1H3/p+1
InChIKeyDKECZYVOOKJFRO-UHFFFAOYSA-O
XLogP2.01
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
4-benzyl-7-(4-methoxyphenyl)-1,4-oxazepane
CID 155814589
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
1-benzyl-N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-amine
CID 56679054
3-[[(1-benzylpiperidin-4-yl)amino]methyl]-1H-quinolin-2-one
CID 119136081
N-(1-benzylpiperidin-4-yl)-2-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75490538
2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
CID 118729056
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-benzyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 4846950
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53274432) is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2CNC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is DKECZYVOOKJFRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O3/c1-28-20-9-7-19(8-10-20)26-21(22(27)29-24-26)15-23-18-11-13-25(14-12-18)16-17-5-3-2-4-6-17/h2-10,18,23H,11-16H2,1H3/p+1.
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 395.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).