N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C20H30N4O3 — CID 92667632

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCCN1CCN(CCCNC(=O)C[C@@H]2Oc3ccc(C)cc3NC2=O)CC1
InChIInChI=1S/C20H30N4O3/c1-3-23-9-11-24(12-10-23)8-4-7-21-19(25)14-18-20(26)22-16-13-15(2)5-6-17(16)27-18/h5-6,13,18H,3-4,7-12,14H2,1-2H3,(H,21,25)(H,22,26)/t18-/m0/s1
InChIKeyVLYFWSBFWCWQNA-SFHVURJKSA-N
MW374.49 g/mol
LogP1.23
Rot. Bonds7

About N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 92667632) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID92667632
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESCCN1CCN(CCCNC(=O)C[C@@H]2Oc3ccc(C)cc3NC2=O)CC1
InChIInChI=1S/C20H30N4O3/c1-3-23-9-11-24(12-10-23)8-4-7-21-19(25)14-18-20(26)22-16-13-15(2)5-6-17(16)27-18/h5-6,13,18H,3-4,7-12,14H2,1-2H3,(H,21,25)(H,22,26)/t18-/m0/s1
InChIKeyVLYFWSBFWCWQNA-SFHVURJKSA-N
XLogP1.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 5309122
N-[3-[benzyl(propan-2-yl)amino]propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881738
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881656
2-[(2R)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-methylphenyl)acetamide
CID 51409612
N-(3,4-dimethylphenyl)-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 51427064
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
N-[2-(3-methoxyphenyl)ethyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769078
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9473721
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881714
2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 75769095
N-(3-fluorophenyl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768967
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 171647718

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 92667632) is N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is CCN1CCN(CCCNC(=O)C[C@@H]2Oc3ccc(C)cc3NC2=O)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is VLYFWSBFWCWQNA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-3-23-9-11-24(12-10-23)8-4-7-21-19(25)14-18-20(26)22-16-13-15(2)5-6-17(16)27-18/h5-6,13,18H,3-4,7-12,14H2,1-2H3,(H,21,25)(H,22,26)/t18-/m0/s1.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 92667632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).