2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide

C23H27FN4O2 — CID 60508939

IUPAC2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
SMILESCN(CCCOc1ccccc1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H27FN4O2/c1-26(11-6-16-30-19-7-3-2-4-8-19)23(29)18-27-12-14-28(15-13-27)22-10-5-9-21(24)20(22)17-25/h2-5,7-10H,6,11-16,18H2,1H3
InChIKeySMDCWKFTZUKZBJ-UHFFFAOYSA-N
MW410.49 g/mol
LogP2.75
Rot. Bonds8

About 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide

2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide (PubChem CID 60508939) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
PubChem CID60508939
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide
SMILESCN(CCCOc1ccccc1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H27FN4O2/c1-26(11-6-16-30-19-7-3-2-4-8-19)23(29)18-27-12-14-28(15-13-27)22-10-5-9-21(24)20(22)17-25/h2-5,7-10H,6,11-16,18H2,1H3
InChIKeySMDCWKFTZUKZBJ-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-N-(3-phenoxypropyl)acetamide
CID 60503260
N-methyl-N-(3-phenoxypropyl)-2-piperazin-1-ylacetamide
CID 60944727
2-(4-hydroxypiperidin-1-yl)-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60501458
2-fluoro-6-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]benzonitrile
CID 9025171
2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51245848
1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903953
N-carbamoyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]acetamide
CID 37121528
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 60508995
N-methyl-N-(2-phenoxyethyl)-2-piperazin-1-ylacetamide
CID 60937635
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
N-methyl-2-(2-methylmorpholin-4-yl)-N-(3-phenoxypropyl)acetamide
CID 60507580

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide?
The IUPAC name of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide (CID 60508939) is 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide.
What is the SMILES notation for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide?
The canonical SMILES for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide is CN(CCCOc1ccccc1)C(=O)CN1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide?
The InChIKey is SMDCWKFTZUKZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-26(11-6-16-30-19-7-3-2-4-8-19)23(29)18-27-12-14-28(15-13-27)22-10-5-9-21(24)20(22)17-25/h2-5,7-10H,6,11-16,18H2,1H3.
What are the key properties of 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide?
2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide has a molecular weight of 410.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-methyl-N-(3-phenoxypropyl)acetamide is sourced from PubChem (CID 60508939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).