3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one

C23H28N2O2 — CID 21474237

IUPAC3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2O2/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3
InChIKeyZNPDQSJLCWNIIW-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.33
Rot. Bonds6

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

3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 21474237) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID21474237
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N2O2/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3
InChIKeyZNPDQSJLCWNIIW-UHFFFAOYSA-N
XLogP4.33
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.33
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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Related Compounds

3-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]-1,3-benzoxazol-2-one
CID 14751607
(Z)-but-2-enedioic acid;4-phenyl-1-(4-phenylbutyl)piperidine
CID 11682970
6-[3-(4-phenylpiperidin-1-yl)propyl]-3,4-dihydro-1H-quinolin-2-one
CID 13120864
2-[4-[4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butylamino]butyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 19092102
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
6-(1-methylpiperidin-4-yl)-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 155546788
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
6-[3-(diethylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 14751611
7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one
CID 10639353
3-[2-(4-phenylpiperidin-1-yl)ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 15745413
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-3-phenylurea
CID 110776289
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 21474237) is 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21.
What is the InChIKey of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is ZNPDQSJLCWNIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3.
What are the key properties of 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 364.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 21474237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).