2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

C22H26N4O4 — CID 42643478

IUPAC2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCOc1cccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)c1
InChIInChI=1S/C22H26N4O4/c1-29-18-4-2-3-16(11-18)13-25-7-9-26(10-8-25)14-21(27)23-17-5-6-19-20(12-17)30-15-22(28)24-19/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,27)(H,24,28)
InChIKeySCQIIOBOBMTZMD-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.78
Rot. Bonds6

About 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide

2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (PubChem CID 42643478) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
PubChem CID42643478
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
SMILESCOc1cccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)c1
InChIInChI=1S/C22H26N4O4/c1-29-18-4-2-3-16(11-18)13-25-7-9-26(10-8-25)14-21(27)23-17-5-6-19-20(12-17)30-15-22(28)24-19/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,27)(H,24,28)
InChIKeySCQIIOBOBMTZMD-UHFFFAOYSA-N
XLogP1.78
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide (CID 42643478) is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is COc1cccc(CN2CCN(CC(=O)Nc3ccc4c(c3)OCC(=O)N4)CC2)c1.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
The InChIKey is SCQIIOBOBMTZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-29-18-4-2-3-16(11-18)13-25-7-9-26(10-8-25)14-21(27)23-17-5-6-19-20(12-17)30-15-22(28)24-19/h2-6,11-12H,7-10,13-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide?
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide is sourced from PubChem (CID 42643478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).