N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide

C19H22ClN4O3+ — CID 7491934

IUPACN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-5-15(20)13-17(18)21-19(25)14-3-6-16(7-4-14)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1
InChIKeyMILJTQFBHQCJPL-UHFFFAOYSA-O
MW389.86 g/mol
LogP2.23
Rot. Bonds5

About N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 7491934) has the molecular formula C19H22ClN4O3+ and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
PubChem CID7491934
Molecular FormulaC19H22ClN4O3+
Molecular Weight389.86 g/mol
Exact Mass389.14
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
SMILESCC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-5-15(20)13-17(18)21-19(25)14-3-6-16(7-4-14)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1
InChIKeyMILJTQFBHQCJPL-UHFFFAOYSA-O
XLogP2.23
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 7491968
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 7491939
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
methyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[(4-fluorobenzoyl)amino]benzoate
CID 7328895
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
CID 2125109
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135
2-chloro-N-(5-chloro-2-piperidin-1-ylphenyl)-4-nitrobenzamide
CID 7922555

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide (CID 7491934) is N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide is CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is MILJTQFBHQCJPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-5-15(20)13-17(18)21-19(25)14-3-6-16(7-4-14)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1.
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide?
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 389.86 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 7491934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).