3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one

C23H29N3O3 — CID 118713679

IUPAC3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3/c1-28-21-11-5-3-9-19(21)25-17-15-24(16-18-25)13-7-2-8-14-26-20-10-4-6-12-22(20)29-23(26)27/h3-6,9-12H,2,7-8,13-18H2,1H3
InChIKeyKTDWECFPSSNJPO-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.60
Rot. Bonds8

About 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one

3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (PubChem CID 118713679) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
PubChem CID118713679
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3/c1-28-21-11-5-3-9-19(21)25-17-15-24(16-18-25)13-7-2-8-14-26-20-10-4-6-12-22(20)29-23(26)27/h3-6,9-12H,2,7-8,13-18H2,1H3
InChIKeyKTDWECFPSSNJPO-UHFFFAOYSA-N
XLogP3.60
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (CID 118713679) is 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The InChIKey is KTDWECFPSSNJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-28-21-11-5-3-9-19(21)25-17-15-24(16-18-25)13-7-2-8-14-26-20-10-4-6-12-22(20)29-23(26)27/h3-6,9-12H,2,7-8,13-18H2,1H3.
What are the key properties of 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one has a molecular weight of 395.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118713679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).