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

C25H31N3O3 — CID 155538592

IUPAC6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-2-27-16-13-20(14-17-27)21-11-12-22-23(18-21)31-25(30)28(22)24(29)26-15-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3,(H,26,29)
InChIKeyISNCUGBBKOYUFB-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.37
Rot. Bonds7

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

6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 155538592) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID155538592
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESCCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1
InChIInChI=1S/C25H31N3O3/c1-2-27-16-13-20(14-17-27)21-11-12-22-23(18-21)31-25(30)28(22)24(29)26-15-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3,(H,26,29)
InChIKeyISNCUGBBKOYUFB-UHFFFAOYSA-N
XLogP4.37
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 155538592) is 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is CCN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1.
What is the InChIKey of 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is ISNCUGBBKOYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-2-27-16-13-20(14-17-27)21-11-12-22-23(18-21)31-25(30)28(22)24(29)26-15-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-12,18,20H,2,6-7,10,13-17H2,1H3,(H,26,29).
What are the key properties of 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 155538592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).