ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate

C18H23N3O5 — CID 3240504

IUPACethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C18H23N3O5/c1-2-25-18(24)20-11-9-19(10-12-20)16(22)7-8-21-14-5-3-4-6-15(14)26-13-17(21)23/h3-6H,2,7-13H2,1H3
InChIKeyDCRRKHHNXJHXOB-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.10
Rot. Bonds4

About ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 3240504) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate
PubChem CID3240504
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Nameethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C18H23N3O5/c1-2-25-18(24)20-11-9-19(10-12-20)16(22)7-8-21-14-5-3-4-6-15(14)26-13-17(21)23/h3-6H,2,7-13H2,1H3
InChIKeyDCRRKHHNXJHXOB-UHFFFAOYSA-N
XLogP1.10
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate (CID 3240504) is ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is DCRRKHHNXJHXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-2-25-18(24)20-11-9-19(10-12-20)16(22)7-8-21-14-5-3-4-6-15(14)26-13-17(21)23/h3-6H,2,7-13H2,1H3.
What are the key properties of ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3240504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).