1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone

C19H19IN2O2 — CID 26240000

IUPAC1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)cc1
InChIInChI=1S/C19H19IN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
InChIKeyRJDZMYYSMROPIP-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.46
Rot. Bonds3

About 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 26240000) has the molecular formula C19H19IN2O2 and a molecular weight of 434.28 g/mol. Its IUPAC name is 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID26240000
Molecular FormulaC19H19IN2O2
Molecular Weight434.28 g/mol
Exact Mass434.05
IUPAC Name1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)cc1
InChIInChI=1S/C19H19IN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
InChIKeyRJDZMYYSMROPIP-UHFFFAOYSA-N
XLogP3.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.46
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

(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9048317
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
1-[4-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 8004468
1-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 43008395
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
3-iodo-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1392008
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(3-iodophenyl)methanone
CID 46463806
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
[4-(4-hydroxyphenyl)piperazin-1-yl]-(4-iodophenyl)methanone
CID 2451417

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone (CID 26240000) is 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is RJDZMYYSMROPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 434.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-iodobenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 26240000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).