N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine

C12H22N4O2 — CID 10800952

IUPACN-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCc1c(CNCCCN2CCCCC2)no[n+]1[O-]
InChIInChI=1S/C12H22N4O2/c1-11-12(14-18-16(11)17)10-13-6-5-9-15-7-3-2-4-8-15/h13H,2-10H2,1H3
InChIKeyIHFCCTFNQQANEL-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.58
Rot. Bonds6

About N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine

N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine (PubChem CID 10800952) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
PubChem CID10800952
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCc1c(CNCCCN2CCCCC2)no[n+]1[O-]
InChIInChI=1S/C12H22N4O2/c1-11-12(14-18-16(11)17)10-13-6-5-9-15-7-3-2-4-8-15/h13H,2-10H2,1H3
InChIKeyIHFCCTFNQQANEL-UHFFFAOYSA-N
XLogP0.58
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The IUPAC name of N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine (CID 10800952) is N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine is Cc1c(CNCCCN2CCCCC2)no[n+]1[O-].
What is the InChIKey of N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The InChIKey is IHFCCTFNQQANEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-11-12(14-18-16(11)17)10-13-6-5-9-15-7-3-2-4-8-15/h13H,2-10H2,1H3.
What are the key properties of N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine has a molecular weight of 254.33 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 10800952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).