2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

C22H24Cl3N3O2 — CID 17050207

IUPAC2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl3N3O2/c1-22(2,3)21(30)28-10-8-27(9-11-28)19-7-5-15(13-18(19)25)26-20(29)16-12-14(23)4-6-17(16)24/h4-7,12-13H,8-11H2,1-3H3,(H,26,29)
InChIKeyKETCBGYBDHXIJI-UHFFFAOYSA-N
MW468.81 g/mol
LogP5.59
Rot. Bonds3

About 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide

2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17050207) has the molecular formula C22H24Cl3N3O2 and a molecular weight of 468.81 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17050207
Molecular FormulaC22H24Cl3N3O2
Molecular Weight468.81 g/mol
Exact Mass467.09
IUPAC Name2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1
InChIInChI=1S/C22H24Cl3N3O2/c1-22(2,3)21(30)28-10-8-27(9-11-28)19-7-5-15(13-18(19)25)26-20(29)16-12-14(23)4-6-17(16)24/h4-7,12-13H,8-11H2,1-3H3,(H,26,29)
InChIKeyKETCBGYBDHXIJI-UHFFFAOYSA-N
XLogP5.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 55.59
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

3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17050000
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-3,4,5-trimethoxybenzamide
CID 17050417
4-butoxy-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358488
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
N-[3-chloro-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913412
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 17116064
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide (CID 17050207) is 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1.
What is the InChIKey of 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is KETCBGYBDHXIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N3O2/c1-22(2,3)21(30)28-10-8-27(9-11-28)19-7-5-15(13-18(19)25)26-20(29)16-12-14(23)4-6-17(16)24/h4-7,12-13H,8-11H2,1-3H3,(H,26,29).
What are the key properties of 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide?
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 468.81 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17050207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).