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

C23H30ClN5O2 — CID 30642833

IUPACN'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H30ClN5O2/c1-27(2)20-9-7-17(8-10-20)21(29-13-11-28(3)12-14-29)16-25-22(30)23(31)26-19-6-4-5-18(24)15-19/h4-10,15,21H,11-14,16H2,1-3H3,(H,25,30)(H,26,31)/t21-/m1/s1
InChIKeyRCFUDMLEMIAOHP-OAQYLSRUSA-N
MW443.98 g/mol
LogP2.45
Rot. Bonds6

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

N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 30642833) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID30642833
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC NameN'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C23H30ClN5O2/c1-27(2)20-9-7-17(8-10-20)21(29-13-11-28(3)12-14-29)16-25-22(30)23(31)26-19-6-4-5-18(24)15-19/h4-10,15,21H,11-14,16H2,1-3H3,(H,25,30)(H,26,31)/t21-/m1/s1
InChIKeyRCFUDMLEMIAOHP-OAQYLSRUSA-N
XLogP2.45
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
1-(3-chlorophenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]urea
CID 7496603
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]-N'-(4-ethylphenyl)oxamide
CID 30642863
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7192147
N'-(3-hydroxyphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-phenylethyl]oxamide
CID 51974312
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 18583688

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 30642833) is N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is RCFUDMLEMIAOHP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-27(2)20-9-7-17(8-10-20)21(29-13-11-28(3)12-14-29)16-25-22(30)23(31)26-19-6-4-5-18(24)15-19/h4-10,15,21H,11-14,16H2,1-3H3,(H,25,30)(H,26,31)/t21-/m1/s1.
What are the key properties of N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 443.98 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 30642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).