methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C18H33N7O4 — CID 19071009

IUPACmethyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C18H33N7O4/c1-28-16(26)14-23-4-2-22(3-5-23)12-15-13-25(18(27)29-15)11-8-21-6-9-24(10-7-21)17(19)20/h15H,2-14H2,1H3,(H3,19,20)
InChIKeyYJIHTSXQABNPQD-UHFFFAOYSA-N
MW411.51 g/mol
LogP-1.89
Rot. Bonds7

About methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 19071009) has the molecular formula C18H33N7O4 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID19071009
Molecular FormulaC18H33N7O4
Molecular Weight411.51 g/mol
Exact Mass411.26
IUPAC Namemethyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C18H33N7O4/c1-28-16(26)14-23-4-2-22(3-5-23)12-15-13-25(18(27)29-15)11-8-21-6-9-24(10-7-21)17(19)20/h15H,2-14H2,1H3,(H3,19,20)
InChIKeyYJIHTSXQABNPQD-UHFFFAOYSA-N
XLogP-1.89
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 5-1.89
H-Bond Donors ≤ 52
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

3-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071025
2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
Methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071053
Methyl 2-[4-[[3-[3-(4-ethylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071054
Methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071056
4-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071066
Methyl 4-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071086
Methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071092
4-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071102
2-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071118
3-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071132
Methyl 3-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 19071009) is methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\N)N1CCN(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is YJIHTSXQABNPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O4/c1-28-16(26)14-23-4-2-22(3-5-23)12-15-13-25(18(27)29-15)11-8-21-6-9-24(10-7-21)17(19)20/h15H,2-14H2,1H3,(H3,19,20).
What are the key properties of methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 411.51 g/mol, XLogP of -1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).