6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one

C24H29N3O3 — CID 10069973

IUPAC6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one
SMILESCOc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-29-22-12-6-4-9-19(22)21(28)11-3-2-8-14-26-15-17-27(18-16-26)24-20-10-5-7-13-23(20)30-25-24/h4-7,9-10,12-13H,2-3,8,11,14-18H2,1H3
InChIKeyVRSNKCQWIMHWFX-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.40
Rot. Bonds9

About 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one

6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one (PubChem CID 10069973) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one
PubChem CID10069973
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one
SMILESCOc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-29-22-12-6-4-9-19(22)21(28)11-3-2-8-14-26-15-17-27(18-16-26)24-20-10-5-7-13-23(20)30-25-24/h4-7,9-10,12-13H,2-3,8,11,14-18H2,1H3
InChIKeyVRSNKCQWIMHWFX-UHFFFAOYSA-N
XLogP4.40
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.40
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

N-((1-benzylpiperidin-4-yl)methyl)benzo[d]isoxazol-3-amine
CID 9996198
N-(2-(1-benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-3-amine
CID 10449628
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 49788867
Benzamide, N-(1,2-benzisoxazol-3-yl)-4-methoxy-
CID 8033444
6-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(2-hydroxy-phenyl)-hexan-1-one
CID 10430685
3-Piperazin-1-yl-benzo[d]isoxazole hydrochloride
CID 13232476
4-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 13232488
alpha-[3-[4-(1,2-Benzisoxazol-3-yl)-1-piperazinyl]propyl]-4-fluorobenzenemethanol
CID 13232490
4-methoxy-N-(2-methyl-2-phenylpropyl)-1,2-benzoxazol-3-amine
CID 16050462
4-methoxy-N-methyl-N-(2-methyl-2-phenylpropyl)-1,2-benzoxazol-3-amine
CID 16050755
N-(benzo[d]isoxazol-3-yl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42646450

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one?
The IUPAC name of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one (CID 10069973) is 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one?
The canonical SMILES for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one is COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one?
The InChIKey is VRSNKCQWIMHWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-29-22-12-6-4-9-19(22)21(28)11-3-2-8-14-26-15-17-27(18-16-26)24-20-10-5-7-13-23(20)30-25-24/h4-7,9-10,12-13H,2-3,8,11,14-18H2,1H3.
What are the key properties of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one?
6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 10069973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).