N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide

C23H29FN4O2 — CID 42390054

IUPACN'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H29FN4O2/c1-17-7-5-8-18(2)21(17)26-23(30)22(29)25-11-6-12-27-13-15-28(16-14-27)20-10-4-3-9-19(20)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyVBNJCTWGICFWCC-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.71
Rot. Bonds6

About N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide

N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide (PubChem CID 42390054) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
PubChem CID42390054
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H29FN4O2/c1-17-7-5-8-18(2)21(17)26-23(30)22(29)25-11-6-12-27-13-15-28(16-14-27)20-10-4-3-9-19(20)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyVBNJCTWGICFWCC-UHFFFAOYSA-N
XLogP2.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N'-(2-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390070
N'-(2,6-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291523
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-methyloxamide
CID 42269225
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(2-methyl-4-nitrophenyl)oxamide
CID 42390086
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269193
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)-2-oxoacetamide
CID 108518536
N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide (CID 42390054) is N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide is Cc1cccc(C)c1NC(=O)C(=O)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide?
The InChIKey is VBNJCTWGICFWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-17-7-5-8-18(2)21(17)26-23(30)22(29)25-11-6-12-27-13-15-28(16-14-27)20-10-4-3-9-19(20)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide?
N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide has a molecular weight of 412.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide is sourced from PubChem (CID 42390054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).