3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one

C27H25ClN2O3 — CID 3064526

IUPAC3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCC(Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C27H25ClN2O3/c28-23-9-5-4-8-22(23)26(31)21-10-11-24-25(17-21)33-27(32)30(24)18-29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2
InChIKeySWCDDKXRIMVLHM-UHFFFAOYSA-N
MW460.96 g/mol
LogP5.39
Rot. Bonds6

About 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one

3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one (PubChem CID 3064526) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one
PubChem CID3064526
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCC(Cc2ccccc2)CC1)c1ccccc1Cl
InChIInChI=1S/C27H25ClN2O3/c28-23-9-5-4-8-22(23)26(31)21-10-11-24-25(17-21)33-27(32)30(24)18-29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2
InChIKeySWCDDKXRIMVLHM-UHFFFAOYSA-N
XLogP5.39
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one (CID 3064526) is 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one is O=C(c1ccc2c(c1)oc(=O)n2CN1CCC(Cc2ccccc2)CC1)c1ccccc1Cl.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one?
The InChIKey is SWCDDKXRIMVLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c28-23-9-5-4-8-22(23)26(31)21-10-11-24-25(17-21)33-27(32)30(24)18-29-14-12-20(13-15-29)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one?
3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one has a molecular weight of 460.96 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)methyl]-6-(2-chlorobenzoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 3064526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).