N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide

C25H29FN4O3 — CID 3243990

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCn1c(=O)cc(OCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C25H29FN4O3/c1-28-21-9-4-2-7-19(21)23(17-25(28)32)33-18-24(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-3-8-20(22)26/h2-5,7-10,17H,6,11-16,18H2,1H3,(H,27,31)
InChIKeyXXJWITWOHMEOQP-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.38
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide (PubChem CID 3243990) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
PubChem CID3243990
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCn1c(=O)cc(OCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIInChI=1S/C25H29FN4O3/c1-28-21-9-4-2-7-19(21)23(17-25(28)32)33-18-24(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-3-8-20(22)26/h2-5,7-10,17H,6,11-16,18H2,1H3,(H,27,31)
InChIKeyXXJWITWOHMEOQP-UHFFFAOYSA-N
XLogP2.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide (CID 3243990) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide is Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The InChIKey is XXJWITWOHMEOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-28-21-9-4-2-7-19(21)23(17-25(28)32)33-18-24(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-3-8-20(22)26/h2-5,7-10,17H,6,11-16,18H2,1H3,(H,27,31).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide has a molecular weight of 452.53 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide is sourced from PubChem (CID 3243990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).