6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C24H30N4O3 — CID 155540370

IUPAC6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-2-26-14-16-27(17-15-26)20-11-12-21-22(18-20)31-24(30)28(21)23(29)25-13-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18H,2,6-7,10,13-17H2,1H3,(H,25,29)
InChIKeyZMXGDZLUFFFOLR-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.32
Rot. Bonds7

About 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155540370) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155540370
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C24H30N4O3/c1-2-26-14-16-27(17-15-26)20-11-12-21-22(18-20)31-24(30)28(21)23(29)25-13-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18H,2,6-7,10,13-17H2,1H3,(H,25,29)
InChIKeyZMXGDZLUFFFOLR-UHFFFAOYSA-N
XLogP3.32
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155540370) is 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CCN1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is ZMXGDZLUFFFOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-2-26-14-16-27(17-15-26)20-11-12-21-22(18-20)31-24(30)28(21)23(29)25-13-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18H,2,6-7,10,13-17H2,1H3,(H,25,29).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155540370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).