[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone

C15H29N4O+ — CID 175829543

IUPAC[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone
SMILESC[N+]1(CC2CNC2)CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C15H29N4O/c1-19(12-13-10-17-11-13)8-2-14(3-9-19)15(20)18-6-4-16-5-7-18/h13-14,16-17H,2-12H2,1H3/q+1
InChIKeyDGVDDPHAVKFJCZ-UHFFFAOYSA-N
MW281.42 g/mol
LogP-0.51
Rot. Bonds3

About [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone

[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone (PubChem CID 175829543) has the molecular formula C15H29N4O+ and a molecular weight of 281.42 g/mol. Its IUPAC name is [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone
PubChem CID175829543
Molecular FormulaC15H29N4O+
Molecular Weight281.42 g/mol
Exact Mass281.23
IUPAC Name[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone
SMILESC[N+]1(CC2CNC2)CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C15H29N4O/c1-19(12-13-10-17-11-13)8-2-14(3-9-19)15(20)18-6-4-16-5-7-18/h13-14,16-17H,2-12H2,1H3/q+1
InChIKeyDGVDDPHAVKFJCZ-UHFFFAOYSA-N
XLogP-0.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-ethylcyclohexyl)-piperazin-1-ylmethanone
CID 118883051
(4-methylcyclohexyl)-piperazin-1-ylmethanone
CID 22229215
cyclopropyl(1,4-diazepan-1-yl)methanone
CID 16775568
4-(cyclopropanecarbonyl)piperazine-1-carboxylic acid;cyclopropyl(piperazin-1-yl)methanone
CID 175756843
ethane;(4-methylpiperazin-1-yl)-piperidin-4-ylmethanone
CID 176554643
[4-(cyclopropylmethyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 54872509
3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981105
4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 91186239
piperidin-4-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103797757
(4-methylpiperidin-1-yl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone
CID 119930695
3-cyclohexyl-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]propan-1-one
CID 119300396
[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 124694194

Frequently Asked Questions

What is the IUPAC name of [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone (CID 175829543) is [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone is C[N+]1(CC2CNC2)CCC(C(=O)N2CCNCC2)CC1.
What is the InChIKey of [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone?
The InChIKey is DGVDDPHAVKFJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N4O/c1-19(12-13-10-17-11-13)8-2-14(3-9-19)15(20)18-6-4-16-5-7-18/h13-14,16-17H,2-12H2,1H3/q+1.
What are the key properties of [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone?
[1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone has a molecular weight of 281.42 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-3-ylmethyl)-1-methylpiperidin-1-ium-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 175829543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).