6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide

C18H27IN4O — CID 166765068

IUPAC6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
SMILESCCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1
InChIInChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3
InChIKeyLJGKNJBWNRRKFQ-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.51
Rot. Bonds5

About 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide

6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide (PubChem CID 166765068) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide.

Molecular Properties

Compound Name6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
PubChem CID166765068
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide
SMILESCCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1
InChIInChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3
InChIKeyLJGKNJBWNRRKFQ-UHFFFAOYSA-N
XLogP2.51
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid;hydrochloride
CID 154881659
2-methyl-1-[6-[4-[[1-(2-oxopropyl)piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]butan-1-one
CID 142385744
6-[4-[(4-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]pyridine-3-carboxamide
CID 176985331
6-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3-carbothioamide
CID 61443099
6-(4-ethylpiperazin-1-yl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 45240519
1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-methyl-3-methylsulfanylbutan-2-one
CID 135180423
6-[4-(cyclopropylmethyl)piperazin-1-yl]pyridin-3-ol
CID 171356053
6-(4-ethylpiperazin-1-yl)-N-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]pyridine-3-carboxamide
CID 28809620
N-(2-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154747
tert-butyl 4-[[4-(5-iodo-2-pyridinyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363385
N-(4-bromophenyl)-6-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154746
[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-(4-phenylazepan-1-yl)methanone
CID 45173718

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The IUPAC name of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide (CID 166765068) is 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide.
What is the SMILES notation for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The canonical SMILES for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide is CCN1CCC(CN2CCN(c3ccc(C(=O)I)cn3)CC2)CC1.
What is the InChIKey of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
The InChIKey is LJGKNJBWNRRKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN4O/c1-2-21-7-5-15(6-8-21)14-22-9-11-23(12-10-22)17-4-3-16(13-20-17)18(19)24/h3-4,13,15H,2,5-12,14H2,1H3.
What are the key properties of 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide?
6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide has a molecular weight of 442.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1-ethylpiperidin-4-yl)methyl]piperazin-1-yl]pyridine-3-carbonyl iodide is sourced from PubChem (CID 166765068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).