2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid

C18H25N3O4 — CID 54505197

IUPAC2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)C(CC)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-2-15(17(24)12-3-5-13(6-4-12)18(19)20)21-9-7-14(8-10-21)25-11-16(22)23/h3-6,14-15H,2,7-11H2,1H3,(H3,19,20)(H,22,23)
InChIKeyYFEOKSSKDDNDLR-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.50
Rot. Bonds8

About 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid

2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid (PubChem CID 54505197) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid
PubChem CID54505197
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)C(CC)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C18H25N3O4/c1-2-15(17(24)12-3-5-13(6-4-12)18(19)20)21-9-7-14(8-10-21)25-11-16(22)23/h3-6,14-15H,2,7-11H2,1H3,(H3,19,20)(H,22,23)
InChIKeyYFEOKSSKDDNDLR-UHFFFAOYSA-N
XLogP1.50
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.50
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-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid (CID 54505197) is 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(C(=O)C(CC)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid?
The InChIKey is YFEOKSSKDDNDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-15(17(24)12-3-5-13(6-4-12)18(19)20)21-9-7-14(8-10-21)25-11-16(22)23/h3-6,14-15H,2,7-11H2,1H3,(H3,19,20)(H,22,23).
What are the key properties of 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid?
2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid has a molecular weight of 347.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-carbamimidoylphenyl)-1-oxobutan-2-yl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 54505197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).