2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one

C24H36N2O2 — CID 139629870

IUPAC2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCCCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1
InChIInChI=1S/C24H36N2O2/c1-19-10-11-23-22(17-19)24(27)26(28-23)14-6-5-7-20-12-15-25(16-13-20)18-21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18H2,1H3
InChIKeyPOFPNMHABHFNQO-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.37
Rot. Bonds7

About 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one

2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one (PubChem CID 139629870) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one
PubChem CID139629870
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCCCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1
InChIInChI=1S/C24H36N2O2/c1-19-10-11-23-22(17-19)24(27)26(28-23)14-6-5-7-20-12-15-25(16-13-20)18-21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18H2,1H3
InChIKeyPOFPNMHABHFNQO-UHFFFAOYSA-N
XLogP5.37
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one?
The IUPAC name of 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one (CID 139629870) is 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one?
The canonical SMILES for 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one is Cc1ccc2on(CCCCC3CCN(CC4CCCCC4)CC3)c(=O)c2c1.
What is the InChIKey of 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one?
The InChIKey is POFPNMHABHFNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-19-10-11-23-22(17-19)24(27)26(28-23)14-6-5-7-20-12-15-25(16-13-20)18-21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18H2,1H3.
What are the key properties of 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one?
2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one has a molecular weight of 384.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(cyclohexylmethyl)piperidin-4-yl]butyl]-5-methyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 139629870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).