3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate

C26H33N3O5 — CID 58486047

IUPAC3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate
SMILESCC(O)c1ccc2oc(=O)n(Cc3cccc(CC(=O)OCCCN4CCN(C)CC4)c3)c2c1
InChIInChI=1S/C26H33N3O5/c1-19(30)22-7-8-24-23(17-22)29(26(32)34-24)18-21-6-3-5-20(15-21)16-25(31)33-14-4-9-28-12-10-27(2)11-13-28/h3,5-8,15,17,19,30H,4,9-14,16,18H2,1-2H3
InChIKeyNNBMLLGDTNEECA-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.42
Rot. Bonds9

About 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate

3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate (PubChem CID 58486047) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate
PubChem CID58486047
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate
SMILESCC(O)c1ccc2oc(=O)n(Cc3cccc(CC(=O)OCCCN4CCN(C)CC4)c3)c2c1
InChIInChI=1S/C26H33N3O5/c1-19(30)22-7-8-24-23(17-22)29(26(32)34-24)18-21-6-3-5-20(15-21)16-25(31)33-14-4-9-28-12-10-27(2)11-13-28/h3,5-8,15,17,19,30H,4,9-14,16,18H2,1-2H3
InChIKeyNNBMLLGDTNEECA-UHFFFAOYSA-N
XLogP2.42
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
CID 25123771
3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
5-acetyl-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 123238887
3-benzyl-2-oxo-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53067044
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanethioamide
CID 82135769
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
2-[3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-1,3-benzoxazol-5-yl]acetic acid
CID 58486061
[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]-(3-piperazin-1-ylpropyl)carbamic acid
CID 68766449
ethyl 2-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117416740
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate (CID 58486047) is 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate is CC(O)c1ccc2oc(=O)n(Cc3cccc(CC(=O)OCCCN4CCN(C)CC4)c3)c2c1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate?
The InChIKey is NNBMLLGDTNEECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-19(30)22-7-8-24-23(17-22)29(26(32)34-24)18-21-6-3-5-20(15-21)16-25(31)33-14-4-9-28-12-10-27(2)11-13-28/h3,5-8,15,17,19,30H,4,9-14,16,18H2,1-2H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate?
3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate has a molecular weight of 467.57 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 58486047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).