N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C21H24N4O3 — CID 39058913

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN3CC(=O)Oc4ccccc43)cc2)CC1
InChIInChI=1S/C21H24N4O3/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)22-20(26)14-25-15-21(27)28-19-5-3-2-4-18(19)25/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyIVPCNZACTFQJJD-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.80
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39058913) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39058913
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCN1CCN(c2ccc(NC(=O)CN3CC(=O)Oc4ccccc43)cc2)CC1
InChIInChI=1S/C21H24N4O3/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)22-20(26)14-25-15-21(27)28-19-5-3-2-4-18(19)25/h2-9H,10-15H2,1H3,(H,22,26)
InChIKeyIVPCNZACTFQJJD-UHFFFAOYSA-N
XLogP1.80
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 39058916
N-(4-methylpiperazin-1-yl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061333
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
N-(6-methoxy-3-pyridinyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56762271
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-1,3-oxazinan-3-yl)acetamide
CID 110862537
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058739
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
methyl 2-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39058834
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39058913) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CN1CCN(c2ccc(NC(=O)CN3CC(=O)Oc4ccccc43)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is IVPCNZACTFQJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-23-10-12-24(13-11-23)17-8-6-16(7-9-17)22-20(26)14-25-15-21(27)28-19-5-3-2-4-18(19)25/h2-9H,10-15H2,1H3,(H,22,26).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39058913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).