3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid

C18H19N5O3 — CID 22098578

IUPAC3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25)
InChIKeyHFCCFHOTXYAHLX-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.75
Rot. Bonds6

About 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid

3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid (PubChem CID 22098578) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
PubChem CID22098578
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1
InChIInChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25)
InChIKeyHFCCFHOTXYAHLX-UHFFFAOYSA-N
XLogP1.75
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid (CID 22098578) is 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2ccc(N3CCN(CCC(=O)O)C3=O)cc2)nc1.
What is the InChIKey of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
The InChIKey is HFCCFHOTXYAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c19-17(20)13-3-6-15(21-11-13)12-1-4-14(5-2-12)23-10-9-22(18(23)26)8-7-16(24)25/h1-6,11H,7-10H2,(H3,19,20)(H,24,25).
What are the key properties of 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid?
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid has a molecular weight of 353.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 22098578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).