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

C22H22N2O3 — CID 31186982

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c25-19(16-6-2-1-3-7-16)10-11-21(26)24-14-12-17(13-15-24)22-23-18-8-4-5-9-20(18)27-22/h1-9,17H,10-15H2
InChIKeyMXVHLRUUCJUUKF-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.20
Rot. Bonds5

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

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 31186982) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID31186982
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1
InChIInChI=1S/C22H22N2O3/c25-19(16-6-2-1-3-7-16)10-11-21(26)24-14-12-17(13-15-24)22-23-18-8-4-5-9-20(18)27-22/h1-9,17H,10-15H2
InChIKeyMXVHLRUUCJUUKF-UHFFFAOYSA-N
XLogP4.20
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
2-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanylpropanoic acid
CID 21008031
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 31947211
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
3-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 31363088
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
10-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 55502854
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 10316831
1-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51320756
tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
CID 51217581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione (CID 31186982) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is MXVHLRUUCJUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-19(16-6-2-1-3-7-16)10-11-21(26)24-14-12-17(13-15-24)22-23-18-8-4-5-9-20(18)27-22/h1-9,17H,10-15H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 362.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 31186982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).