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

C27H28ClN3O2 — CID 3887494

IUPACN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-8-10-21(11-9-20)26(32)29-22-12-13-25(24(28)18-22)30-14-16-31(17-15-30)27(33)23-7-5-4-6-19(23)2/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)
InChIKeyFELPVWDVGFDSRK-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.43
Rot. Bonds5

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

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (PubChem CID 3887494) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
PubChem CID3887494
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClN3O2/c1-3-20-8-10-21(11-9-20)26(32)29-22-12-13-25(24(28)18-22)30-14-16-31(17-15-30)27(33)23-7-5-4-6-19(23)2/h4-13,18H,3,14-17H2,1-2H3,(H,29,32)
InChIKeyFELPVWDVGFDSRK-UHFFFAOYSA-N
XLogP5.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 3888477
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-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3262820
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2,2-diphenylacetamide
CID 3462669
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
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]butanamide
CID 3633736
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide (CID 3887494) is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
The InChIKey is FELPVWDVGFDSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-3-20-8-10-21(11-9-20)26(32)29-22-12-13-25(24(28)18-22)30-14-16-31(17-15-30)27(33)23-7-5-4-6-19(23)2/h4-13,18H,3,14-17H2,1-2H3,(H,29,32).
What are the key properties of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide?
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 5.43, 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-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide is sourced from PubChem (CID 3887494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).