1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine

C13H18IN3O — CID 134601362

IUPAC1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine
SMILESIc1ccc(CN2CCN(C3COC3)CC2)cn1
InChIInChI=1S/C13H18IN3O/c14-13-2-1-11(7-15-13)8-16-3-5-17(6-4-16)12-9-18-10-12/h1-2,7,12H,3-6,8-10H2
InChIKeyQLBTZBMXELZIAZ-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.20
Rot. Bonds3

About 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine

1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine (PubChem CID 134601362) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine.

Molecular Properties

Compound Name1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine
PubChem CID134601362
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine
SMILESIc1ccc(CN2CCN(C3COC3)CC2)cn1
InChIInChI=1S/C13H18IN3O/c14-13-2-1-11(7-15-13)8-16-3-5-17(6-4-16)12-9-18-10-12/h1-2,7,12H,3-6,8-10H2
InChIKeyQLBTZBMXELZIAZ-UHFFFAOYSA-N
XLogP1.20
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(6-iodo-3-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 134406111
5-[[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]pyridin-2-amine
CID 122666637
2-methyl-6-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]quinoline
CID 167445695
N-[2-[4-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]phenyl]-4-pyridinyl]pyridine-3-sulfonamide
CID 130302657
1-[(1-methylpyrrol-2-yl)methyl]-4-(oxetan-3-yl)piperazine
CID 150371649
[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-trimethylsilane
CID 103438353
1-[(6-iodo-3-pyridinyl)methyl]imidazolidin-2-one
CID 134601119
N,N-dimethyl-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]pyridin-2-amine;dihydrochloride
CID 154901165
(2R)-1-[(6-iodo-3-pyridinyl)methyl]-2-methylpiperazine
CID 134406698
[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]phenyl]-trimethylsilane
CID 103438191
2-fluoro-4-[[4-(oxolan-3-yl)piperazin-1-yl]methyl]aniline
CID 175034441
5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 28852779

Frequently Asked Questions

What is the IUPAC name of 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine?
The IUPAC name of 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine (CID 134601362) is 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine.
What is the SMILES notation for 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine?
The canonical SMILES for 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine is Ic1ccc(CN2CCN(C3COC3)CC2)cn1.
What is the InChIKey of 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine?
The InChIKey is QLBTZBMXELZIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c14-13-2-1-11(7-15-13)8-16-3-5-17(6-4-16)12-9-18-10-12/h1-2,7,12H,3-6,8-10H2.
What are the key properties of 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine?
1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine has a molecular weight of 359.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-iodo-3-pyridinyl)methyl]-4-(oxetan-3-yl)piperazine is sourced from PubChem (CID 134601362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).