N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

C27H26Cl3N3O3 — CID 43914368

IUPACN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3c(C)cc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C27H26Cl3N3O3/c1-17-5-3-4-6-21(17)27(35)33-11-9-32(10-12-33)24-8-7-20(15-22(24)29)31-25(34)16-36-26-18(2)13-19(28)14-23(26)30/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34)
InChIKeyIHVMJICHQGFZTH-UHFFFAOYSA-N
MW546.88 g/mol
LogP6.24
Rot. Bonds6

About N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (PubChem CID 43914368) has the molecular formula C27H26Cl3N3O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
PubChem CID43914368
Molecular FormulaC27H26Cl3N3O3
Molecular Weight546.88 g/mol
Exact Mass545.10
IUPAC NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3c(C)cc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C27H26Cl3N3O3/c1-17-5-3-4-6-21(17)27(35)33-11-9-32(10-12-33)24-8-7-20(15-22(24)29)31-25(34)16-36-26-18(2)13-19(28)14-23(26)30/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34)
InChIKeyIHVMJICHQGFZTH-UHFFFAOYSA-N
XLogP6.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 4043146
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]acetamide
CID 6461156
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-diphenylacetamide
CID 3462669
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823
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-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17111736

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (CID 43914368) is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)COc3c(C)cc(Cl)cc3Cl)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The InChIKey is IHVMJICHQGFZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N3O3/c1-17-5-3-4-6-21(17)27(35)33-11-9-32(10-12-33)24-8-7-20(15-22(24)29)31-25(34)16-36-26-18(2)13-19(28)14-23(26)30/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,34).
What are the key properties of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide has a molecular weight of 546.88 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is sourced from PubChem (CID 43914368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).