N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide

C19H22ClN4O3+ — CID 7553469

IUPACN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-7-14(13-16(18)20)21-19(25)15-5-3-4-6-17(15)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1
InChIKeyZFAMEJFHOOZAHI-UHFFFAOYSA-O
MW389.86 g/mol
LogP2.23
Rot. Bonds5

About N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide

N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide (PubChem CID 7553469) has the molecular formula C19H22ClN4O3+ and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
PubChem CID7553469
Molecular FormulaC19H22ClN4O3+
Molecular Weight389.86 g/mol
Exact Mass389.14
IUPAC NameN-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-7-14(13-16(18)20)21-19(25)15-5-3-4-6-17(15)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1
InChIKeyZFAMEJFHOOZAHI-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
CID 6957201
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]propanamide
CID 6957202
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3-methylbutanamide
CID 7678438
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
3-chloro-N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-methoxybenzamide
CID 7679043
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-(4-chlorophenyl)acetamide
CID 6985418

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide (CID 7553469) is N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide is CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide?
The InChIKey is ZFAMEJFHOOZAHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-22-9-11-23(12-10-22)18-8-7-14(13-16(18)20)21-19(25)15-5-3-4-6-17(15)24(26)27/h3-8,13H,2,9-12H2,1H3,(H,21,25)/p+1.
What are the key properties of N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide?
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-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-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 7553469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).