4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

C26H34ClN3O2 — CID 17358284

IUPAC4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C26H34ClN3O2/c1-25(2,3)19-9-7-18(8-10-19)23(31)28-20-11-12-22(21(27)17-20)29-13-15-30(16-14-29)24(32)26(4,5)6/h7-12,17H,13-16H2,1-6H3,(H,28,31)
InChIKeyUVJBOMOYNCRSIO-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.58
Rot. Bonds3

About 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17358284) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17358284
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C26H34ClN3O2/c1-25(2,3)19-9-7-18(8-10-19)23(31)28-20-11-12-22(21(27)17-20)29-13-15-30(16-14-29)24(32)26(4,5)6/h7-12,17H,13-16H2,1-6H3,(H,28,31)
InChIKeyUVJBOMOYNCRSIO-UHFFFAOYSA-N
XLogP5.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.58
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-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17050000
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-4-ethylbenzamide
CID 4569965
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
4-[4-[4-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 59318192

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (CID 17358284) is 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is UVJBOMOYNCRSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-25(2,3)19-9-7-18(8-10-19)23(31)28-20-11-12-22(21(27)17-20)29-13-15-30(16-14-29)24(32)26(4,5)6/h7-12,17H,13-16H2,1-6H3,(H,28,31).
What are the key properties of 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 456.03 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17358284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).