ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C27H33N5O6 — CID 22435178

IUPACethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4OC)cc3)C(=O)O2)CC1
InChIInChI=1S/C27H33N5O6/c1-3-37-24(33)18-31-14-12-30(13-15-31)16-21-17-32(27(35)38-21)20-10-8-19(9-11-20)25(28)29-26(34)22-6-4-5-7-23(22)36-2/h4-11,21H,3,12-18H2,1-2H3,(H2,28,29,34)
InChIKeyQKRNOSQZUCHSCV-UHFFFAOYSA-N
MW523.59 g/mol
LogP1.75
Rot. Bonds9

About ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 22435178) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID22435178
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Nameethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4OC)cc3)C(=O)O2)CC1
InChIInChI=1S/C27H33N5O6/c1-3-37-24(33)18-31-14-12-30(13-15-31)16-21-17-32(27(35)38-21)20-10-8-19(9-11-20)25(28)29-26(34)22-6-4-5-7-23(22)36-2/h4-11,21H,3,12-18H2,1-2H3,(H2,28,29,34)
InChIKeyQKRNOSQZUCHSCV-UHFFFAOYSA-N
XLogP1.75
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435207
ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435133
ethyl 2-[4-[[3-[4-[N'-(3-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435151
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036
ethyl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435029
ethyl 2-[4-[[3-[4-[N'-(furan-3-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
CID 22435186
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 22435196
ethyl 1-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 18423219
ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 22435077
ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 70050280
ethyl 2-[4-[[3-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate
CID 70053139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 22435178) is ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4OC)cc3)C(=O)O2)CC1.
What is the InChIKey of ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is QKRNOSQZUCHSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-3-37-24(33)18-31-14-12-30(13-15-31)16-21-17-32(27(35)38-21)20-10-8-19(9-11-20)25(28)29-26(34)22-6-4-5-7-23(22)36-2/h4-11,21H,3,12-18H2,1-2H3,(H2,28,29,34).
What are the key properties of ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 523.59 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22435178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).