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

C19H34N6O4 — CID 19071056

IUPACmethyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C19H34N6O4/c1-28-17(26)14-23-10-8-22(9-11-23)12-16-13-25(19(27)29-16)7-4-15-2-5-24(6-3-15)18(20)21/h15-16H,2-14H2,1H3,(H3,20,21)
InChIKeyWLQPMVBOKMHUQB-UHFFFAOYSA-N
MW410.52 g/mol
LogP-0.41
Rot. Bonds7

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

methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 19071056) has the molecular formula C19H34N6O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID19071056
Molecular FormulaC19H34N6O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Namemethyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
SMILES[H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1
InChIInChI=1S/C19H34N6O4/c1-28-17(26)14-23-10-8-22(9-11-23)12-16-13-25(19(27)29-16)7-4-15-2-5-24(6-3-15)18(20)21/h15-16H,2-14H2,1H3,(H3,20,21)
InChIKeyWLQPMVBOKMHUQB-UHFFFAOYSA-N
XLogP-0.41
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Methyl 2-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071006
Methyl 2-[4-[[3-[2-(4-carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071009
Methyl 2-[4-[[3-[3-(1-methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071015
2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
3-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071050
Methyl 3-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 19071053
4-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071058
Methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071079
4-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071088
2-[4-[[3-[4-(1-Carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071105
3-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071108
Methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071114

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 19071056) is methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-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-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\N)N1CCC(CCN2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)CC1.
What is the InChIKey of methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is WLQPMVBOKMHUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O4/c1-28-17(26)14-23-10-8-22(9-11-23)12-16-13-25(19(27)29-16)7-4-15-2-5-24(6-3-15)18(20)21/h15-16H,2-14H2,1H3,(H3,20,21).
What are the key properties of methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 410.52 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19071056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).