2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

C29H40N4O4 — CID 91296900

IUPAC2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
SMILESCCCC/N=N/Cc1ccc(C2CC(CC3(OCc4ccccc4)CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C29H40N4O4/c1-2-3-15-30-31-20-23-9-11-25(12-10-23)27-18-26(37-32-27)19-29(36-22-24-7-5-4-6-8-24)13-16-33(17-14-29)21-28(34)35/h4-12,26-27,32H,2-3,13-22H2,1H3,(H,34,35)/b31-30+
InChIKeyMZLXGJGRRVIMQN-NVQSTNCTSA-N
MW508.66 g/mol
LogP5.30
Rot. Bonds13

About 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (PubChem CID 91296900) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
PubChem CID91296900
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
SMILESCCCC/N=N/Cc1ccc(C2CC(CC3(OCc4ccccc4)CCN(CC(=O)O)CC3)ON2)cc1
InChIInChI=1S/C29H40N4O4/c1-2-3-15-30-31-20-23-9-11-25(12-10-23)27-18-26(37-32-27)19-29(36-22-24-7-5-4-6-8-24)13-16-33(17-14-29)21-28(34)35/h4-12,26-27,32H,2-3,13-22H2,1H3,(H,34,35)/b31-30+
InChIKeyMZLXGJGRRVIMQN-NVQSTNCTSA-N
XLogP5.30
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (CID 91296900) is 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is CCCC/N=N/Cc1ccc(C2CC(CC3(OCc4ccccc4)CCN(CC(=O)O)CC3)ON2)cc1.
What is the InChIKey of 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?
The InChIKey is MZLXGJGRRVIMQN-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-2-3-15-30-31-20-23-9-11-25(12-10-23)27-18-26(37-32-27)19-29(36-22-24-7-5-4-6-8-24)13-16-33(17-14-29)21-28(34)35/h4-12,26-27,32H,2-3,13-22H2,1H3,(H,34,35)/b31-30+.
What are the key properties of 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid has a molecular weight of 508.66 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 91296900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).