ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate

C28H37N3O6 — CID 44511337

IUPACethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C28H37N3O6/c1-4-34-27(33)28(2,3)37-25-10-6-5-9-23(25)31-16-14-30(15-17-31)13-7-8-18-35-21-11-12-24-22(19-21)29-26(32)20-36-24/h5-6,9-12,19H,4,7-8,13-18,20H2,1-3H3,(H,29,32)
InChIKeyANJJFTMYGRMCMG-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.72
Rot. Bonds11

About ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate

ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate (PubChem CID 44511337) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate
PubChem CID44511337
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nameethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C28H37N3O6/c1-4-34-27(33)28(2,3)37-25-10-6-5-9-23(25)31-16-14-30(15-17-31)13-7-8-18-35-21-11-12-24-22(19-21)29-26(32)20-36-24/h5-6,9-12,19H,4,7-8,13-18,20H2,1-3H3,(H,29,32)
InChIKeyANJJFTMYGRMCMG-UHFFFAOYSA-N
XLogP3.72
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate (CID 44511337) is ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate?
The InChIKey is ANJJFTMYGRMCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-4-34-27(33)28(2,3)37-25-10-6-5-9-23(25)31-16-14-30(15-17-31)13-7-8-18-35-21-11-12-24-22(19-21)29-26(32)20-36-24/h5-6,9-12,19H,4,7-8,13-18,20H2,1-3H3,(H,29,32).
What are the key properties of ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate?
ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate has a molecular weight of 511.62 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]butyl]piperazin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 44511337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).