[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone

C17H16IN3O2 — CID 108534189

IUPAC[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C17H16IN3O2/c18-15-4-2-1-3-14(15)17(23)21-11-9-20(10-12-21)16(22)13-5-7-19-8-6-13/h1-8H,9-12H2
InChIKeyKTBBGVUTSAVGAL-UHFFFAOYSA-N
MW421.24 g/mol
LogP2.28
Rot. Bonds2

About [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 108534189) has the molecular formula C17H16IN3O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID108534189
Molecular FormulaC17H16IN3O2
Molecular Weight421.24 g/mol
Exact Mass421.03
IUPAC Name[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(C(=O)c2ccccc2I)CC1
InChIInChI=1S/C17H16IN3O2/c18-15-4-2-1-3-14(15)17(23)21-11-9-20(10-12-21)16(22)13-5-7-19-8-6-13/h1-8H,9-12H2
InChIKeyKTBBGVUTSAVGAL-UHFFFAOYSA-N
XLogP2.28
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
(4-iodopiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591496
(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
CID 17116509
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-iodophenyl)methanone
CID 61400654
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
CID 119299649

Frequently Asked Questions

What is the IUPAC name of [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 108534189) is [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(C(=O)c2ccccc2I)CC1.
What is the InChIKey of [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is KTBBGVUTSAVGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O2/c18-15-4-2-1-3-14(15)17(23)21-11-9-20(10-12-21)16(22)13-5-7-19-8-6-13/h1-8H,9-12H2.
What are the key properties of [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 421.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 108534189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).