1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

C24H26N2O4 — CID 55653118

IUPAC1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C24H26N2O4/c1-2-29-19-11-9-17(10-12-19)21(27)13-14-23(28)26-15-5-6-18(16-26)24-25-20-7-3-4-8-22(20)30-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3
InChIKeyDTRBFOSNTIZOQH-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.60
Rot. Bonds7

About 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (PubChem CID 55653118) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
PubChem CID55653118
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C24H26N2O4/c1-2-29-19-11-9-17(10-12-19)21(27)13-14-23(28)26-15-5-6-18(16-26)24-25-20-7-3-4-8-22(20)30-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3
InChIKeyDTRBFOSNTIZOQH-UHFFFAOYSA-N
XLogP4.60
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55497086
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethoxybenzamide
CID 31187832
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 34729954
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
CID 99793584
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 124758192
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 118792880
1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione (CID 55653118) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCCC(c3nc4ccccc4o3)C2)cc1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
The InChIKey is DTRBFOSNTIZOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-2-29-19-11-9-17(10-12-19)21(27)13-14-23(28)26-15-5-6-18(16-26)24-25-20-7-3-4-8-22(20)30-24/h3-4,7-12,18H,2,5-6,13-16H2,1H3.
What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione?
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione has a molecular weight of 406.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 55653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).