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

C21H21ClN2O3 — CID 3062969

IUPAC6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)ccc32)CC1
InChIInChI=1S/C21H21ClN2O3/c1-14-8-10-23(11-9-14)13-24-18-7-6-15(12-19(18)27-21(24)26)20(25)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3
InChIKeyXLCMLEXKIQIMFC-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.17
Rot. Bonds4

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

6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 3062969) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID3062969
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)ccc32)CC1
InChIInChI=1S/C21H21ClN2O3/c1-14-8-10-23(11-9-14)13-24-18-7-6-15(12-19(18)27-21(24)26)20(25)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3
InChIKeyXLCMLEXKIQIMFC-UHFFFAOYSA-N
XLogP4.17
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 3062969) is 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is CC1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)ccc32)CC1.
What is the InChIKey of 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is XLCMLEXKIQIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-14-8-10-23(11-9-14)13-24-18-7-6-15(12-19(18)27-21(24)26)20(25)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 384.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorobenzoyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3062969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).