7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one

C24H31N3O3 — CID 10573576

IUPAC7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIInChI=1S/C24H31N3O3/c1-25-20-11-10-19(17-23(20)30-18-24(25)28)7-5-6-12-26-13-15-27(16-14-26)21-8-3-4-9-22(21)29-2/h3-4,8-11,17H,5-7,12-16,18H2,1-2H3
InChIKeyILKVBWYXWVXUPJ-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.20
Rot. Bonds7

About 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one

7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 10573576) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID10573576
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIInChI=1S/C24H31N3O3/c1-25-20-11-10-19(17-23(20)30-18-24(25)28)7-5-6-12-26-13-15-27(16-14-26)21-8-3-4-9-22(21)29-2/h3-4,8-11,17H,5-7,12-16,18H2,1-2H3
InChIKeyILKVBWYXWVXUPJ-UHFFFAOYSA-N
XLogP3.20
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one (CID 10573576) is 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one is COc1ccccc1N1CCN(CCCCc2ccc3c(c2)OCC(=O)N3C)CC1.
What is the InChIKey of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ILKVBWYXWVXUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-25-20-11-10-19(17-23(20)30-18-24(25)28)7-5-6-12-26-13-15-27(16-14-26)21-8-3-4-9-22(21)29-2/h3-4,8-11,17H,5-7,12-16,18H2,1-2H3.
What are the key properties of 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one?
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 409.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10573576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).