2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide

C25H22Cl2IN3O2 — CID 4224455

IUPAC2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C25H22Cl2IN3O2/c1-16-4-2-3-5-19(16)25(33)31-12-10-30(11-13-31)23-9-7-18(15-22(23)27)29-24(32)20-14-17(28)6-8-21(20)26/h2-9,14-15H,10-13H2,1H3,(H,29,32)
InChIKeyUHIUJOXDEMUWMZ-UHFFFAOYSA-N
MW594.28 g/mol
LogP6.12
Rot. Bonds4

About 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide

2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (PubChem CID 4224455) has the molecular formula C25H22Cl2IN3O2 and a molecular weight of 594.28 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
PubChem CID4224455
Molecular FormulaC25H22Cl2IN3O2
Molecular Weight594.28 g/mol
Exact Mass593.01
IUPAC Name2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C25H22Cl2IN3O2/c1-16-4-2-3-5-19(16)25(33)31-12-10-30(11-13-31)23-9-7-18(15-22(23)27)29-24(32)20-14-17(28)6-8-21(20)26/h2-9,14-15H,10-13H2,1H3,(H,29,32)
InChIKeyUHIUJOXDEMUWMZ-UHFFFAOYSA-N
XLogP6.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.28
LogP ≤ 56.12
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-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2,2-diphenylacetamide
CID 3462669
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]propanamide
CID 4301255
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 3888477
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3887494
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 3958836
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]butanamide
CID 3633736
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914368
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
CID 17319284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide (CID 4224455) is 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
The InChIKey is UHIUJOXDEMUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2IN3O2/c1-16-4-2-3-5-19(16)25(33)31-12-10-30(11-13-31)23-9-7-18(15-22(23)27)29-24(32)20-14-17(28)6-8-21(20)26/h2-9,14-15H,10-13H2,1H3,(H,29,32).
What are the key properties of 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide?
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide has a molecular weight of 594.28 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide is sourced from PubChem (CID 4224455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).