N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C23H29FN4O2 — CID 30632114

IUPACN'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-5-4-6-20(17(16)2)26-23(30)22(29)25-15-21(18-7-9-19(24)10-8-18)28-13-11-27(3)12-14-28/h4-10,21H,11-15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyUVBUEOVWJNBZIB-OAQYLSRUSA-N
MW412.51 g/mol
LogP2.49
Rot. Bonds5

About N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 30632114) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID30632114
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-16-5-4-6-20(17(16)2)26-23(30)22(29)25-15-21(18-7-9-19(24)10-8-18)28-13-11-27(3)12-14-28/h4-10,21H,11-15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1
InChIKeyUVBUEOVWJNBZIB-OAQYLSRUSA-N
XLogP2.49
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16800022
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-methyloxamide
CID 18578296
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 18583606
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-propan-2-yloxamide
CID 30631931
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 7285795
N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
CID 41454843

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 30632114) is N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is UVBUEOVWJNBZIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-16-5-4-6-20(17(16)2)26-23(30)22(29)25-15-21(18-7-9-19(24)10-8-18)28-13-11-27(3)12-14-28/h4-10,21H,11-15H2,1-3H3,(H,25,29)(H,26,30)/t21-/m1/s1.
What are the key properties of N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 412.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 30632114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).