3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

C20H21ClN2O2 — CID 25199437

IUPAC3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
InChIKeyKIPLTTQDXSOXRU-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.16
Rot. Bonds4

About 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 25199437) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID25199437
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2
InChIKeyKIPLTTQDXSOXRU-UHFFFAOYSA-N
XLogP4.16
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (CID 25199437) is 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is KIPLTTQDXSOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-17-7-5-15(6-8-17)13-22-11-9-16(10-12-22)14-23-18-3-1-2-4-19(18)25-20(23)24/h1-8,16H,9-14H2.
What are the key properties of 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 356.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 25199437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).