2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid

C21H21N3O5 — CID 119224677

IUPAC2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H21N3O5/c25-19(26)13-28-16-5-3-4-15(12-16)22-20(27)14-8-10-24(11-9-14)21-23-17-6-1-2-7-18(17)29-21/h1-7,12,14H,8-11,13H2,(H,22,27)(H,25,26)
InChIKeyREUUCWFMPONRAN-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.15
Rot. Bonds6

About 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid

2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid (PubChem CID 119224677) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid
PubChem CID119224677
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H21N3O5/c25-19(26)13-28-16-5-3-4-15(12-16)22-20(27)14-8-10-24(11-9-14)21-23-17-6-1-2-7-18(17)29-21/h1-7,12,14H,8-11,13H2,(H,22,27)(H,25,26)
InChIKeyREUUCWFMPONRAN-UHFFFAOYSA-N
XLogP3.15
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 17421563
N-(3-acetamidophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 17428124
1-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 25337579
N-(2-anilinophenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 112807549
2-[3-[(1-benzoylpiperidine-4-carbonyl)amino]phenoxy]acetic acid
CID 119224819
N-(6-amino-3-pyridinyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide;dihydrochloride
CID 119516216
1-(1,3-benzoxazol-2-yl)-N-(4-bromo-3-methylphenyl)piperidine-4-carboxamide
CID 34837675
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
N-(3-amino-4-methoxyphenyl)-1-(1,3-benzoxazol-2-yl)piperidine-4-carboxamide;dihydrochloride
CID 119420166
1-(1,3-benzoxazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17423416
1-(1,3-benzoxazol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 46698174
2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
CID 120523516

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid (CID 119224677) is 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1.
What is the InChIKey of 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is REUUCWFMPONRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-19(26)13-28-16-5-3-4-15(12-16)22-20(27)14-8-10-24(11-9-14)21-23-17-6-1-2-7-18(17)29-21/h1-7,12,14H,8-11,13H2,(H,22,27)(H,25,26).
What are the key properties of 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid?
2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 119224677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).