2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid

C18H23N3O2 — CID 22975608

IUPAC2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=CCC3(CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H23N3O2/c19-17(20)14-3-1-13(2-4-14)15-5-6-18(11-15)7-9-21(10-8-18)12-16(22)23/h1-5H,6-12H2,(H3,19,20)(H,22,23)
InChIKeyFXQLHXAALTZJPH-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.31
Rot. Bonds4

About 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid

2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid (PubChem CID 22975608) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
PubChem CID22975608
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=CCC3(CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H23N3O2/c19-17(20)14-3-1-13(2-4-14)15-5-6-18(11-15)7-9-21(10-8-18)12-16(22)23/h1-5H,6-12H2,(H3,19,20)(H,22,23)
InChIKeyFXQLHXAALTZJPH-UHFFFAOYSA-N
XLogP2.31
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid?
The IUPAC name of 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid (CID 22975608) is 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid?
The canonical SMILES for 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=CCC3(CCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid?
The InChIKey is FXQLHXAALTZJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-17(20)14-3-1-13(2-4-14)15-5-6-18(11-15)7-9-21(10-8-18)12-16(22)23/h1-5H,6-12H2,(H3,19,20)(H,22,23).
What are the key properties of 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid?
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid has a molecular weight of 313.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid is sourced from PubChem (CID 22975608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).