3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide

C22H26ClN5O4 — CID 139713790

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide
SMILESCC(=O)N1CCN(CCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26ClN5O4/c1-16(29)27-14-12-26(13-15-27)11-10-25(2)20-5-3-4-19(21(20)28(31)32)22(30)24-18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3,(H,24,30)
InChIKeyIISZJVBJQUEPAP-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.10
Rot. Bonds7

About 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide

3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide (PubChem CID 139713790) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide
PubChem CID139713790
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide
SMILESCC(=O)N1CCN(CCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26ClN5O4/c1-16(29)27-14-12-26(13-15-27)11-10-25(2)20-5-3-4-19(21(20)28(31)32)22(30)24-18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3,(H,24,30)
InChIKeyIISZJVBJQUEPAP-UHFFFAOYSA-N
XLogP3.10
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[3-[(4-chlorophenyl)carbamoyl]-N-methyl-2-nitroanilino]ethyl 4-methylbenzenesulfonate
CID 139713706
3-[2-hydroxyethyl(methyl)amino]-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 139713740
N-(4-chlorophenyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549451
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-2-nitrobenzamide
CID 46428530
3-methyl-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-nitrobenzamide
CID 55905910
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
6-(4-acetylpiperazine-1-carbonyl)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109097056
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide
CID 172741555
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 3425703
N-(4-chlorophenyl)-3-[(dimethylamino)methyl-methylamino]-2-methylsulfonylbenzamide
CID 139713762
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide (CID 139713790) is 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide is CC(=O)N1CCN(CCN(C)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide?
The InChIKey is IISZJVBJQUEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-16(29)27-14-12-26(13-15-27)11-10-25(2)20-5-3-4-19(21(20)28(31)32)22(30)24-18-8-6-17(23)7-9-18/h3-9H,10-15H2,1-2H3,(H,24,30).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide?
3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide has a molecular weight of 459.93 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl-methylamino]-N-(4-chlorophenyl)-2-nitrobenzamide is sourced from PubChem (CID 139713790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).