N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide

C26H26IN3O2 — CID 17358702

IUPACN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4I)cc3)CC2)cc1
InChIInChI=1S/C26H26IN3O2/c1-2-19-7-9-20(10-8-19)26(32)30-17-15-29(16-18-30)22-13-11-21(12-14-22)28-25(31)23-5-3-4-6-24(23)27/h3-14H,2,15-18H2,1H3,(H,28,31)
InChIKeyYSHLOYKRSAXLTE-UHFFFAOYSA-N
MW539.42 g/mol
LogP5.07
Rot. Bonds5

About N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide (PubChem CID 17358702) has the molecular formula C26H26IN3O2 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
PubChem CID17358702
Molecular FormulaC26H26IN3O2
Molecular Weight539.42 g/mol
Exact Mass539.11
IUPAC NameN-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4I)cc3)CC2)cc1
InChIInChI=1S/C26H26IN3O2/c1-2-19-7-9-20(10-8-19)26(32)30-17-15-29(16-18-30)22-13-11-21(12-14-22)28-25(31)23-5-3-4-6-24(23)27/h3-14H,2,15-18H2,1H3,(H,28,31)
InChIKeyYSHLOYKRSAXLTE-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 55.07
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

N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
3-chloro-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 17050618
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3,4-dimethoxybenzamide
CID 17358556
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
3,4,5-triethoxy-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17358334
5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042
2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide?
The IUPAC name of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide (CID 17358702) is N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide.
What is the SMILES notation for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide?
The canonical SMILES for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide is CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4I)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide?
The InChIKey is YSHLOYKRSAXLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN3O2/c1-2-19-7-9-20(10-8-19)26(32)30-17-15-29(16-18-30)22-13-11-21(12-14-22)28-25(31)23-5-3-4-6-24(23)27/h3-14H,2,15-18H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide?
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide has a molecular weight of 539.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide is sourced from PubChem (CID 17358702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).