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

C23H29N3O3 — CID 10408385

IUPAC6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C23H29N3O3/c1-24-19-11-10-18(17-22(19)29-23(24)27)7-5-6-12-25-13-15-26(16-14-25)20-8-3-4-9-21(20)28-2/h3-4,8-11,17H,5-7,12-16H2,1-2H3
InChIKeyRQQOTJFLOZAJMY-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.29
Rot. Bonds7

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

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 10408385) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID10408385
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C23H29N3O3/c1-24-19-11-10-18(17-22(19)29-23(24)27)7-5-6-12-25-13-15-26(16-14-25)20-8-3-4-9-21(20)28-2/h3-4,8-11,17H,5-7,12-16H2,1-2H3
InChIKeyRQQOTJFLOZAJMY-UHFFFAOYSA-N
XLogP3.29
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.29
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 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one (CID 10408385) is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is RQQOTJFLOZAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-24-19-11-10-18(17-22(19)29-23(24)27)7-5-6-12-25-13-15-26(16-14-25)20-8-3-4-9-21(20)28-2/h3-4,8-11,17H,5-7,12-16H2,1-2H3.
What are the key properties of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one?
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 395.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 10408385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).