2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

C17H22N2O4 — CID 95416706

IUPAC2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CCOc2ccc(C(=O)CN3CCCCC3)cc21
InChIInChI=1S/C17H22N2O4/c20-15(11-18-6-2-1-3-7-18)13-4-5-16-14(10-13)19(8-9-23-16)12-17(21)22/h4-5,10H,1-3,6-9,11-12H2,(H,21,22)
InChIKeySNQYXQLJIZQIBY-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.64
Rot. Bonds5

About 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid

2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 95416706) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
PubChem CID95416706
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CCOc2ccc(C(=O)CN3CCCCC3)cc21
InChIInChI=1S/C17H22N2O4/c20-15(11-18-6-2-1-3-7-18)13-4-5-16-14(10-13)19(8-9-23-16)12-17(21)22/h4-5,10H,1-3,6-9,11-12H2,(H,21,22)
InChIKeySNQYXQLJIZQIBY-UHFFFAOYSA-N
XLogP1.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(2-morpholin-4-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416704
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
2-[6-[2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416692
2-[6-[2-(dipropylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416691
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-piperidin-1-yl-1-[8-(2-piperidin-1-ylacetyl)dibenzofuran-2-yl]ethanone;dihydrate;dihydrochloride
CID 21327084
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
2-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416696
2-[6-[2-(butan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 82262013
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid (CID 95416706) is 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CCOc2ccc(C(=O)CN3CCCCC3)cc21.
What is the InChIKey of 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is SNQYXQLJIZQIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(11-18-6-2-1-3-7-18)13-4-5-16-14(10-13)19(8-9-23-16)12-17(21)22/h4-5,10H,1-3,6-9,11-12H2,(H,21,22).
What are the key properties of 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid?
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 95416706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).