2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid

C25H24IN3O3 — CID 22499405

IUPAC2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(Nc1ccc(N2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1I
InChIInChI=1S/C25H24IN3O3/c26-22-9-5-4-8-21(22)24(30)27-19-10-12-20(13-11-19)28-14-16-29(17-15-28)23(25(31)32)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,27,30)(H,31,32)
InChIKeyYZPBFWNDOAHDPO-UHFFFAOYSA-N
MW541.39 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid

2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid (PubChem CID 22499405) has the molecular formula C25H24IN3O3 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid
PubChem CID22499405
Molecular FormulaC25H24IN3O3
Molecular Weight541.39 g/mol
Exact Mass541.09
IUPAC Name2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid
SMILESO=C(Nc1ccc(N2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1I
InChIInChI=1S/C25H24IN3O3/c26-22-9-5-4-8-21(22)24(30)27-19-10-12-20(13-11-19)28-14-16-29(17-15-28)23(25(31)32)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,27,30)(H,31,32)
InChIKeyYZPBFWNDOAHDPO-UHFFFAOYSA-N
XLogP4.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-(4-benzamidophenyl)piperazin-1-yl]-2-phenylacetic acid
CID 69324155
methyl 2-[4-[4-[(2-methylbenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 16666631
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
methyl 2-[4-[4-[(2-isocyanobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 58870781
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
N-(4-benzoylphenyl)-2-iodobenzamide
CID 1010139
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-(4-fluorophenyl)-2-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
CID 53384111
2-iodo-N-(4-iodophenyl)benzamide
CID 3118704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid (CID 22499405) is 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid is O=C(Nc1ccc(N2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1I.
What is the InChIKey of 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid?
The InChIKey is YZPBFWNDOAHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O3/c26-22-9-5-4-8-21(22)24(30)27-19-10-12-20(13-11-19)28-14-16-29(17-15-28)23(25(31)32)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid?
2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid has a molecular weight of 541.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 22499405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).