2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

C22H25ClN4O3 — CID 37043497

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)cc2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-2-25-9-11-26(12-10-25)18-6-4-17(5-7-18)24-21(28)14-27-19-13-16(23)3-8-20(19)30-15-22(27)29/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28)
InChIKeyBTPCKBMTYMKUDK-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.85
Rot. Bonds5

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (PubChem CID 37043497) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
PubChem CID37043497
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)cc2)CC1
InChIInChI=1S/C22H25ClN4O3/c1-2-25-9-11-26(12-10-25)18-6-4-17(5-7-18)24-21(28)14-27-19-13-16(23)3-8-20(19)30-15-22(27)29/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28)
InChIKeyBTPCKBMTYMKUDK-UHFFFAOYSA-N
XLogP2.85
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 1263385
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8559073
4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 31158542
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 31065986
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide (CID 37043497) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is CCN1CCN(c2ccc(NC(=O)CN3C(=O)COc4ccc(Cl)cc43)cc2)CC1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is BTPCKBMTYMKUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-2-25-9-11-26(12-10-25)18-6-4-17(5-7-18)24-21(28)14-27-19-13-16(23)3-8-20(19)30-15-22(27)29/h3-8,13H,2,9-12,14-15H2,1H3,(H,24,28).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 428.92 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 37043497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).