N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide

C23H30N6O4 — CID 30774166

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H30N6O4/c1-26(2)19-9-7-17(8-10-19)21(28-13-11-27(3)12-14-28)16-24-22(30)23(31)25-18-5-4-6-20(15-18)29(32)33/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,30)(H,25,31)/t21-/m0/s1
InChIKeyXGMBAVKXPSRBBS-NRFANRHFSA-N
MW454.53 g/mol
LogP1.70
Rot. Bonds7

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide (PubChem CID 30774166) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
PubChem CID30774166
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H30N6O4/c1-26(2)19-9-7-17(8-10-19)21(28-13-11-27(3)12-14-28)16-24-22(30)23(31)25-18-5-4-6-20(15-18)29(32)33/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,30)(H,25,31)/t21-/m0/s1
InChIKeyXGMBAVKXPSRBBS-NRFANRHFSA-N
XLogP1.70
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 41398381
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 7639608
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-nitrophenyl)oxamide
CID 18583613
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 18583705
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-(3-nitrophenyl)oxamide
CID 16891544
N-[[4-(dimethylamino)phenyl]methyl]-N'-(3-nitrophenyl)oxamide
CID 71894770

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide (CID 30774166) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide is CN1CCN([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
The InChIKey is XGMBAVKXPSRBBS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-26(2)19-9-7-17(8-10-19)21(28-13-11-27(3)12-14-28)16-24-22(30)23(31)25-18-5-4-6-20(15-18)29(32)33/h4-10,15,21H,11-14,16H2,1-3H3,(H,24,30)(H,25,31)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide has a molecular weight of 454.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide is sourced from PubChem (CID 30774166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).