6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one

C23H29N3O4 — CID 46873288

IUPAC6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H29N3O4/c1-28-22-7-3-2-6-20(22)26-13-11-25(12-14-26)10-4-5-15-29-18-8-9-21-19(16-18)24-23(27)17-30-21/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,27)
InChIKeyZQIBMJPPTOOPCH-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.01
Rot. Bonds8

About 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one (PubChem CID 46873288) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
PubChem CID46873288
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C23H29N3O4/c1-28-22-7-3-2-6-20(22)26-13-11-25(12-14-26)10-4-5-15-29-18-8-9-21-19(16-18)24-23(27)17-30-21/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,27)
InChIKeyZQIBMJPPTOOPCH-UHFFFAOYSA-N
XLogP3.01
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
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]butoxy]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one (CID 46873288) is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one is COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZQIBMJPPTOOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-28-22-7-3-2-6-20(22)26-13-11-25(12-14-26)10-4-5-15-29-18-8-9-21-19(16-18)24-23(27)17-30-21/h2-3,6-9,16H,4-5,10-15,17H2,1H3,(H,24,27).
What are the key properties of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one?
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one has a molecular weight of 411.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 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]butoxy]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46873288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).