2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

C25H26FN3O4 — CID 71135748

IUPAC2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCC(C)OCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIInChI=1S/C25H26FN3O4/c1-16(2)32-10-11-33-25(31)19-5-3-4-17(12-19)21-13-18(6-7-20(21)14-27)24(30)29-23-8-9-28-15-22(23)26/h3-9,12-13,15-16H,10-11,14,27H2,1-2H3,(H,28,29,30)
InChIKeyZDYLTUCWERCVRV-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.18
Rot. Bonds9

About 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 71135748) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID71135748
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESCC(C)OCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1
InChIInChI=1S/C25H26FN3O4/c1-16(2)32-10-11-33-25(31)19-5-3-4-17(12-19)21-13-18(6-7-20(21)14-27)24(30)29-23-8-9-28-15-22(23)26/h3-9,12-13,15-16H,10-11,14,27H2,1-2H3,(H,28,29,30)
InChIKeyZDYLTUCWERCVRV-UHFFFAOYSA-N
XLogP4.18
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 71135748) is 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is CC(C)OCCOC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2CN)c1.
What is the InChIKey of 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is ZDYLTUCWERCVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16(2)32-10-11-33-25(31)19-5-3-4-17(12-19)21-13-18(6-7-20(21)14-27)24(30)29-23-8-9-28-15-22(23)26/h3-9,12-13,15-16H,10-11,14,27H2,1-2H3,(H,28,29,30).
What are the key properties of 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 451.50 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 71135748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).