4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide

C21H22Cl2N4O4 — CID 25355685

IUPAC4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22Cl2N4O4/c1-13(17-5-4-16(22)12-18(17)23)24-21(29)15-3-6-19(20(11-15)27(30)31)26-9-7-25(8-10-26)14(2)28/h3-6,11-13H,7-10H2,1-2H3,(H,24,29)/t13-/m0/s1
InChIKeyBLPSAOXBPJEKJW-ZDUSSCGKSA-N
MW465.34 g/mol
LogP4.06
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide (PubChem CID 25355685) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
PubChem CID25355685
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22Cl2N4O4/c1-13(17-5-4-16(22)12-18(17)23)24-21(29)15-3-6-19(20(11-15)27(30)31)26-9-7-25(8-10-26)14(2)28/h3-6,11-13H,7-10H2,1-2H3,(H,24,29)/t13-/m0/s1
InChIKeyBLPSAOXBPJEKJW-ZDUSSCGKSA-N
XLogP4.06
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-nitrobenzamide
CID 55579513
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
N-[1-(2,4-dichlorophenyl)ethyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24514903
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide (CID 25355685) is 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The InChIKey is BLPSAOXBPJEKJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-13(17-5-4-16(22)12-18(17)23)24-21(29)15-3-6-19(20(11-15)27(30)31)26-9-7-25(8-10-26)14(2)28/h3-6,11-13H,7-10H2,1-2H3,(H,24,29)/t13-/m0/s1.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide has a molecular weight of 465.34 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 25355685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).