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

C26H32N4O3 — CID 5309760

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-28-23-11-6-5-10-22(23)24(18-26(28)32)33-20-25(31)27-12-7-13-29-14-16-30(17-15-29)19-21-8-3-2-4-9-21/h2-6,8-11,18H,7,12-17,19-20H2,1H3,(H,27,31)
InChIKeyDGDDSPZCIGFRME-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.24
Rot. Bonds9

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide (PubChem CID 5309760) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
PubChem CID5309760
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H32N4O3/c1-28-23-11-6-5-10-22(23)24(18-26(28)32)33-20-25(31)27-12-7-13-29-14-16-30(17-15-29)19-21-8-3-2-4-9-21/h2-6,8-11,18H,7,12-17,19-20H2,1H3,(H,27,31)
InChIKeyDGDDSPZCIGFRME-UHFFFAOYSA-N
XLogP2.24
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.24
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-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide (CID 5309760) is N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide is Cn1c(=O)cc(OCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
The InChIKey is DGDDSPZCIGFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-28-23-11-6-5-10-22(23)24(18-26(28)32)33-20-25(31)27-12-7-13-29-14-16-30(17-15-29)19-21-8-3-2-4-9-21/h2-6,8-11,18H,7,12-17,19-20H2,1H3,(H,27,31).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide has a molecular weight of 448.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide is sourced from PubChem (CID 5309760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).