N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate

C19H27N5O3 — CID 173371109

IUPACN-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate
SMILESCOc1ccc(C([O-])=Nc2c[n+](N3CCN(C(C)C)CC3(C)C)no2)cc1
InChIInChI=1S/C19H27N5O3/c1-14(2)22-10-11-23(19(3,4)13-22)24-12-17(27-21-24)20-18(25)15-6-8-16(26-5)9-7-15/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyQLIHYNXWNOZMCF-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.85
Rot. Bonds5

About N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate

N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate (PubChem CID 173371109) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate.

Molecular Properties

Compound NameN-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate
PubChem CID173371109
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC NameN-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate
SMILESCOc1ccc(C([O-])=Nc2c[n+](N3CCN(C(C)C)CC3(C)C)no2)cc1
InChIInChI=1S/C19H27N5O3/c1-14(2)22-10-11-23(19(3,4)13-22)24-12-17(27-21-24)20-18(25)15-6-8-16(26-5)9-7-15/h6-9,12,14H,10-11,13H2,1-5H3
InChIKeyQLIHYNXWNOZMCF-UHFFFAOYSA-N
XLogP0.85
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate?
The IUPAC name of N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate (CID 173371109) is N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate.
What is the SMILES notation for N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate?
The canonical SMILES for N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate is COc1ccc(C([O-])=Nc2c[n+](N3CCN(C(C)C)CC3(C)C)no2)cc1.
What is the InChIKey of N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate?
The InChIKey is QLIHYNXWNOZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-14(2)22-10-11-23(19(3,4)13-22)24-12-17(27-21-24)20-18(25)15-6-8-16(26-5)9-7-15/h6-9,12,14H,10-11,13H2,1-5H3.
What are the key properties of N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate?
N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate has a molecular weight of 373.46 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate is sourced from PubChem (CID 173371109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).