2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

C20H30N4O3 — CID 70071172

IUPAC2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C20H30N4O3/c1-2-22-20(21)16-5-3-15(4-6-16)18-12-17(27-23-18)13-24-9-7-14(8-10-24)11-19(25)26/h3-6,14,17-18,23H,2,7-13H2,1H3,(H2,21,22)(H,25,26)
InChIKeyKICXRZPGFOPIIP-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.93
Rot. Bonds7

About 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid

2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 70071172) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID70071172
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
SMILESCC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C20H30N4O3/c1-2-22-20(21)16-5-3-15(4-6-16)18-12-17(27-23-18)13-24-9-7-14(8-10-24)11-19(25)26/h3-6,14,17-18,23H,2,7-13H2,1H3,(H2,21,22)(H,25,26)
InChIKeyKICXRZPGFOPIIP-UHFFFAOYSA-N
XLogP1.93
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid (CID 70071172) is 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is CC/N=C(\N)c1ccc(C2CC(CN3CCC(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is KICXRZPGFOPIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-2-22-20(21)16-5-3-15(4-6-16)18-12-17(27-23-18)13-24-9-7-14(8-10-24)11-19(25)26/h3-6,14,17-18,23H,2,7-13H2,1H3,(H2,21,22)(H,25,26).
What are the key properties of 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 374.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[4-(N'-ethylcarbamimidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).