2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid

C24H31FN4O5 — CID 10310896

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCN(CCO)CC3)c2F)cc1
InChIInChI=1S/C24H31FN4O5/c1-2-33-18-13-19(22(24(31)32)28-16-5-3-15(4-6-16)23(26)27)21(25)20(14-18)34-17-7-9-29(10-8-17)11-12-30/h3-6,13-14,17,22,28,30H,2,7-12H2,1H3,(H3,26,27)(H,31,32)
InChIKeyJACFRRBEZARQHV-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.58
Rot. Bonds11

About 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid (PubChem CID 10310896) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
PubChem CID10310896
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCN(CCO)CC3)c2F)cc1
InChIInChI=1S/C24H31FN4O5/c1-2-33-18-13-19(22(24(31)32)28-16-5-3-15(4-6-16)23(26)27)21(25)20(14-18)34-17-7-9-29(10-8-17)11-12-30/h3-6,13-14,17,22,28,30H,2,7-12H2,1H3,(H3,26,27)(H,31,32)
InChIKeyJACFRRBEZARQHV-UHFFFAOYSA-N
XLogP2.58
TPSA141.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid (CID 10310896) is 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(OCC)cc(OC3CCN(CCO)CC3)c2F)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid?
The InChIKey is JACFRRBEZARQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-2-33-18-13-19(22(24(31)32)28-16-5-3-15(4-6-16)23(26)27)21(25)20(14-18)34-17-7-9-29(10-8-17)11-12-30/h3-6,13-14,17,22,28,30H,2,7-12H2,1H3,(H3,26,27)(H,31,32).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid has a molecular weight of 474.53 g/mol, XLogP of 2.58, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 10310896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).