2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid

C28H32N2O4 — CID 11408547

IUPAC2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCOc3ccccc32)c1
InChIInChI=1S/C28H32N2O4/c1-2-25(28(31)32)30(20-22-9-4-3-5-10-22)21-23-11-8-12-24(19-23)33-17-15-29-16-18-34-27-14-7-6-13-26(27)29/h3-14,19,25H,2,15-18,20-21H2,1H3,(H,31,32)
InChIKeyQBPRUXCZHGHAJS-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.83
Rot. Bonds11

About 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid

2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 11408547) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid
PubChem CID11408547
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCOc3ccccc32)c1
InChIInChI=1S/C28H32N2O4/c1-2-25(28(31)32)30(20-22-9-4-3-5-10-22)21-23-11-8-12-24(19-23)33-17-15-29-16-18-34-27-14-7-6-13-26(27)29/h3-14,19,25H,2,15-18,20-21H2,1H3,(H,31,32)
InChIKeyQBPRUXCZHGHAJS-UHFFFAOYSA-N
XLogP4.83
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid (CID 11408547) is 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCN2CCOc3ccccc32)c1.
What is the InChIKey of 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is QBPRUXCZHGHAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-2-25(28(31)32)30(20-22-9-4-3-5-10-22)21-23-11-8-12-24(19-23)33-17-15-29-16-18-34-27-14-7-6-13-26(27)29/h3-14,19,25H,2,15-18,20-21H2,1H3,(H,31,32).
What are the key properties of 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid?
2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 11408547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).