3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one

C25H33N3O3 — CID 118713687

IUPAC3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H33N3O3/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyBUFSWARQMWJYDX-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.38
Rot. Bonds10

About 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one

3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one (PubChem CID 118713687) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
PubChem CID118713687
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C25H33N3O3/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyBUFSWARQMWJYDX-UHFFFAOYSA-N
XLogP4.38
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pardoprunox
CID 6918525
LR 511
CID 68696
3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
1-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-2,5-pyrrolidinedione
CID 3994476
1-(2-Methoxyphenyl)-4-pentylpiperazine
CID 10422832
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433
1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369416
Benzimidazolone scaffold, 15f
CID 23369421
1-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369450

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one (CID 118713687) is 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one?
The InChIKey is BUFSWARQMWJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-30-23-13-7-5-11-21(23)27-19-17-26(18-20-27)15-9-3-2-4-10-16-28-22-12-6-8-14-24(22)31-25(28)29/h5-8,11-14H,2-4,9-10,15-20H2,1H3.
What are the key properties of 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one?
3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one has a molecular weight of 423.56 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118713687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).