4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

C22H27N3O3 — CID 101007561

IUPAC4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C22H27N3O3/c1-27-20-9-4-2-7-18(20)24-15-13-23(14-16-24)11-6-12-25-19-8-3-5-10-21(19)28-17-22(25)26/h2-5,7-10H,6,11-17H2,1H3
InChIKeyNYPHNXBBMJRKSX-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.63
Rot. Bonds6

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

4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 101007561) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID101007561
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIInChI=1S/C22H27N3O3/c1-27-20-9-4-2-7-18(20)24-15-13-23(14-16-24)11-6-12-25-19-8-3-5-10-21(19)28-17-22(25)26/h2-5,7-10H,6,11-17H2,1H3
InChIKeyNYPHNXBBMJRKSX-UHFFFAOYSA-N
XLogP2.63
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (CID 101007561) is 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is COc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is NYPHNXBBMJRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-20-9-4-2-7-18(20)24-15-13-23(14-16-24)11-6-12-25-19-8-3-5-10-21(19)28-17-22(25)26/h2-5,7-10H,6,11-17H2,1H3.
What are the key properties of 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 381.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 101007561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).