1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C15H17IN6O2 — CID 78905393

IUPAC1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1I
InChIInChI=1S/C15H17IN6O2/c1-11-3-2-4-12(14(11)16)15(24)21-7-5-20(6-8-21)13(23)9-22-10-17-18-19-22/h2-4,10H,5-9H2,1H3
InChIKeyKIYNSJHBZAMABM-UHFFFAOYSA-N
MW440.25 g/mol
LogP0.57
Rot. Bonds3

About 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78905393) has the molecular formula C15H17IN6O2 and a molecular weight of 440.25 g/mol. Its IUPAC name is 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID78905393
Molecular FormulaC15H17IN6O2
Molecular Weight440.25 g/mol
Exact Mass440.05
IUPAC Name1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1I
InChIInChI=1S/C15H17IN6O2/c1-11-3-2-4-12(14(11)16)15(24)21-7-5-20(6-8-21)13(23)9-22-10-17-18-19-22/h2-4,10H,5-9H2,1H3
InChIKeyKIYNSJHBZAMABM-UHFFFAOYSA-N
XLogP0.57
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905435
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992
1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 131960673
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 132968742
1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905394
1-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905566
(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039262
1-[4-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 87016150
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 78875804
4-phenyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119164517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78905393) is 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is Cc1cccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1I.
What is the InChIKey of 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is KIYNSJHBZAMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN6O2/c1-11-3-2-4-12(14(11)16)15(24)21-7-5-20(6-8-21)13(23)9-22-10-17-18-19-22/h2-4,10H,5-9H2,1H3.
What are the key properties of 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 440.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78905393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).