N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide

C20H24N4O3 — CID 27050616

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C)CC1
InChIInChI=1S/C20H24N4O3/c1-3-22-10-12-23(13-11-22)19-9-6-17(14-15(19)2)21-20(25)16-4-7-18(8-5-16)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyGVOSHXRNYKLGKY-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.30
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide (PubChem CID 27050616) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
PubChem CID27050616
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C)CC1
InChIInChI=1S/C20H24N4O3/c1-3-22-10-12-23(13-11-22)19-9-6-17(14-15(19)2)21-20(25)16-4-7-18(8-5-16)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyGVOSHXRNYKLGKY-UHFFFAOYSA-N
XLogP3.30
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
CID 41478998
N-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-2-oxoethyl]-3-nitrobenzamide
CID 46669398
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17455355
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
4-chloro-3-(diethylsulfamoyl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
CID 27298805
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4970832
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide (CID 27050616) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide is CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide?
The InChIKey is GVOSHXRNYKLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-3-22-10-12-23(13-11-22)19-9-6-17(14-15(19)2)21-20(25)16-4-7-18(8-5-16)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide has a molecular weight of 368.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 27050616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).