N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide

C22H25ClIN3O2 — CID 17050224

IUPACN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClIN3O2/c1-15(2)12-21(28)27-10-8-26(9-11-27)20-7-6-18(14-19(20)23)25-22(29)16-4-3-5-17(24)13-16/h3-7,13-15H,8-12H2,1-2H3,(H,25,29)
InChIKeyHHMSUZRZBIKSHW-UHFFFAOYSA-N
MW525.82 g/mol
LogP4.89
Rot. Bonds5

About N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide

N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide (PubChem CID 17050224) has the molecular formula C22H25ClIN3O2 and a molecular weight of 525.82 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
PubChem CID17050224
Molecular FormulaC22H25ClIN3O2
Molecular Weight525.82 g/mol
Exact Mass525.07
IUPAC NameN-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1
InChIInChI=1S/C22H25ClIN3O2/c1-15(2)12-21(28)27-10-8-26(9-11-27)20-7-6-18(14-19(20)23)25-22(29)16-4-3-5-17(24)13-16/h3-7,13-15H,8-12H2,1-2H3,(H,25,29)
InChIKeyHHMSUZRZBIKSHW-UHFFFAOYSA-N
XLogP4.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.82
LogP ≤ 54.89
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-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
3-butoxy-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050390
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide?
The IUPAC name of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide (CID 17050224) is N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide?
The InChIKey is HHMSUZRZBIKSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClIN3O2/c1-15(2)12-21(28)27-10-8-26(9-11-27)20-7-6-18(14-19(20)23)25-22(29)16-4-3-5-17(24)13-16/h3-7,13-15H,8-12H2,1-2H3,(H,25,29).
What are the key properties of N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide?
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide has a molecular weight of 525.82 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide is sourced from PubChem (CID 17050224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).