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

C30H35N3O4 — CID 162676611

IUPAC6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C30H35N3O4/c1-22-30(34)31-27-21-25(13-14-29(27)37-22)36-20-6-5-15-32-16-18-33(19-17-32)28-8-4-3-7-26(28)23-9-11-24(35-2)12-10-23/h3-4,7-14,21-22H,5-6,15-20H2,1-2H3,(H,31,34)
InChIKeyYWHVBZKUIRBJHI-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.06
Rot. Bonds9

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

6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 162676611) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID162676611
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C30H35N3O4/c1-22-30(34)31-27-21-25(13-14-29(27)37-22)36-20-6-5-15-32-16-18-33(19-17-32)28-8-4-3-7-26(28)23-9-11-24(35-2)12-10-23/h3-4,7-14,21-22H,5-6,15-20H2,1-2H3,(H,31,34)
InChIKeyYWHVBZKUIRBJHI-UHFFFAOYSA-N
XLogP5.06
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.06
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-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one (CID 162676611) is 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one is COc1ccc(-c2ccccc2N2CCN(CCCCOc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1.
What is the InChIKey of 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YWHVBZKUIRBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-22-30(34)31-27-21-25(13-14-29(27)37-22)36-20-6-5-15-32-16-18-33(19-17-32)28-8-4-3-7-26(28)23-9-11-24(35-2)12-10-23/h3-4,7-14,21-22H,5-6,15-20H2,1-2H3,(H,31,34).
What are the key properties of 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 501.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]butoxy]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 162676611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).