2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide

C22H25I2N3O2 — CID 43913640

IUPAC2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3I)cc2)CC1
InChIInChI=1S/C22H25I2N3O2/c1-15(2)13-21(28)27-11-9-26(10-12-27)18-6-4-17(5-7-18)25-22(29)19-14-16(23)3-8-20(19)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,29)
InChIKeyBAQHOQQJJXJMRD-UHFFFAOYSA-N
MW617.27 g/mol
LogP4.84
Rot. Bonds5

About 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide

2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 43913640) has the molecular formula C22H25I2N3O2 and a molecular weight of 617.27 g/mol. Its IUPAC name is 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID43913640
Molecular FormulaC22H25I2N3O2
Molecular Weight617.27 g/mol
Exact Mass617.00
IUPAC Name2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3I)cc2)CC1
InChIInChI=1S/C22H25I2N3O2/c1-15(2)13-21(28)27-11-9-26(10-12-27)18-6-4-17(5-7-18)25-22(29)19-14-16(23)3-8-20(19)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,29)
InChIKeyBAQHOQQJJXJMRD-UHFFFAOYSA-N
XLogP4.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913431
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-5-nitrobenzamide
CID 17335284
2-chloro-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 17335283
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-phenoxyacetamide
CID 17335308
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 17335340
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
2-chloro-5-iodo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1296484
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
4-tert-butyl-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334369
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487
5-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297

Frequently Asked Questions

What is the IUPAC name of 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide (CID 43913640) is 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3I)cc2)CC1.
What is the InChIKey of 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is BAQHOQQJJXJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25I2N3O2/c1-15(2)13-21(28)27-11-9-26(10-12-27)18-6-4-17(5-7-18)25-22(29)19-14-16(23)3-8-20(19)24/h3-8,14-15H,9-13H2,1-2H3,(H,25,29).
What are the key properties of 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide?
2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 617.27 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diiodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 43913640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).