2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide

C22H26FN4O4+ — CID 19920400

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)OC(CCNC(=O)CN1CCN(c3ccc(F)cc3)CC1)[N+]2=O
InChIInChI=1S/C22H25FN4O4/c1-30-18-6-7-19-20(14-18)31-22(27(19)29)8-9-24-21(28)15-25-10-12-26(13-11-25)17-4-2-16(23)3-5-17/h2-7,14,22H,8-13,15H2,1H3/p+1
InChIKeyMBKBDBHWPGMYPH-UHFFFAOYSA-O
MW429.47 g/mol
LogP2.29
Rot. Bonds7

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide (PubChem CID 19920400) has the molecular formula C22H26FN4O4+ and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide
PubChem CID19920400
Molecular FormulaC22H26FN4O4+
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)OC(CCNC(=O)CN1CCN(c3ccc(F)cc3)CC1)[N+]2=O
InChIInChI=1S/C22H25FN4O4/c1-30-18-6-7-19-20(14-18)31-22(27(19)29)8-9-24-21(28)15-25-10-12-26(13-11-25)17-4-2-16(23)3-5-17/h2-7,14,22H,8-13,15H2,1H3/p+1
InChIKeyMBKBDBHWPGMYPH-UHFFFAOYSA-O
XLogP2.29
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide (CID 19920400) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide is COc1ccc2c(c1)OC(CCNC(=O)CN1CCN(c3ccc(F)cc3)CC1)[N+]2=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide?
The InChIKey is MBKBDBHWPGMYPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25FN4O4/c1-30-18-6-7-19-20(14-18)31-22(27(19)29)8-9-24-21(28)15-25-10-12-26(13-11-25)17-4-2-16(23)3-5-17/h2-7,14,22H,8-13,15H2,1H3/p+1.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide has a molecular weight of 429.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(6-methoxy-3-oxo-2H-1,3-benzoxazol-3-ium-2-yl)ethyl]acetamide is sourced from PubChem (CID 19920400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).