2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid

C25H39N5O4 — CID 70053190

IUPAC2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid
SMILESCC1C(N2CCN(CC(=O)O)CC2)OC(=O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H39N5O4/c1-21-24(29-17-15-28(16-18-29)20-23(31)32)34-25(33)30(21)10-6-5-9-26-11-13-27(14-12-26)19-22-7-3-2-4-8-22/h2-4,7-8,21,24H,5-6,9-20H2,1H3,(H,31,32)
InChIKeyRCPJGVJPGDGXJU-UHFFFAOYSA-N
MW473.62 g/mol
LogP1.45
Rot. Bonds10

About 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid

2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid (PubChem CID 70053190) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid
PubChem CID70053190
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Name2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid
SMILESCC1C(N2CCN(CC(=O)O)CC2)OC(=O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H39N5O4/c1-21-24(29-17-15-28(16-18-29)20-23(31)32)34-25(33)30(21)10-6-5-9-26-11-13-27(14-12-26)19-22-7-3-2-4-8-22/h2-4,7-8,21,24H,5-6,9-20H2,1H3,(H,31,32)
InChIKeyRCPJGVJPGDGXJU-UHFFFAOYSA-N
XLogP1.45
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-methyl-2-oxo-3-[4-(4-propylpiperazin-1-yl)butyl]-1,3-oxazolidin-5-yl]piperazin-1-yl]propanoic acid
CID 70052142
2-[4-[[3-[3-(1-benzylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071029
methyl 2-[4-[[3-[3-(4-benzylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071221
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
CID 123137184
1-benzyl-4-heptylpiperazine
CID 22088087
(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid
CID 163439340
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 514971
2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid (CID 70053190) is 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid is CC1C(N2CCN(CC(=O)O)CC2)OC(=O)N1CCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid?
The InChIKey is RCPJGVJPGDGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-21-24(29-17-15-28(16-18-29)20-23(31)32)34-25(33)30(21)10-6-5-9-26-11-13-27(14-12-26)19-22-7-3-2-4-8-22/h2-4,7-8,21,24H,5-6,9-20H2,1H3,(H,31,32).
What are the key properties of 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid?
2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid has a molecular weight of 473.62 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-benzylpiperazin-1-yl)butyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70053190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).