2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid

C20H29N5O5 — CID 22377722

IUPAC2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid
SMILES[H]/N=C(\N)N1CCC(CN2CC(COc3ccc(CCNC(=O)O)cc3)OC2=O)CC1
InChIInChI=1S/C20H29N5O5/c21-18(22)24-9-6-15(7-10-24)11-25-12-17(30-20(25)28)13-29-16-3-1-14(2-4-16)5-8-23-19(26)27/h1-4,15,17,23H,5-13H2,(H3,21,22)(H,26,27)
InChIKeyLQRPMAHIFHNYGS-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.30
Rot. Bonds8

About 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid

2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid (PubChem CID 22377722) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid
PubChem CID22377722
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid
SMILES[H]/N=C(\N)N1CCC(CN2CC(COc3ccc(CCNC(=O)O)cc3)OC2=O)CC1
InChIInChI=1S/C20H29N5O5/c21-18(22)24-9-6-15(7-10-24)11-25-12-17(30-20(25)28)13-29-16-3-1-14(2-4-16)5-8-23-19(26)27/h1-4,15,17,23H,5-13H2,(H3,21,22)(H,26,27)
InChIKeyLQRPMAHIFHNYGS-UHFFFAOYSA-N
XLogP1.30
TPSA141.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid (CID 22377722) is 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid is [H]/N=C(\N)N1CCC(CN2CC(COc3ccc(CCNC(=O)O)cc3)OC2=O)CC1.
What is the InChIKey of 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid?
The InChIKey is LQRPMAHIFHNYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c21-18(22)24-9-6-15(7-10-24)11-25-12-17(30-20(25)28)13-29-16-3-1-14(2-4-16)5-8-23-19(26)27/h1-4,15,17,23H,5-13H2,(H3,21,22)(H,26,27).
What are the key properties of 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid?
2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid has a molecular weight of 419.48 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid is sourced from PubChem (CID 22377722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).