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

C21H31N3O3 — CID 5309122

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C21H31N3O3/c1-3-16-7-4-5-11-24(16)12-6-10-22-20(25)14-19-21(26)23-17-13-15(2)8-9-18(17)27-19/h8-9,13,16,19H,3-7,10-12,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWCKMBPGMXKRSFJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.86
Rot. Bonds7

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

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 5309122) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID5309122
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIInChI=1S/C21H31N3O3/c1-3-16-7-4-5-11-24(16)12-6-10-22-20(25)14-19-21(26)23-17-13-15(2)8-9-18(17)27-19/h8-9,13,16,19H,3-7,10-12,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWCKMBPGMXKRSFJ-UHFFFAOYSA-N
XLogP2.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667632
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9473721
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 92696595
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43895236
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 133209869
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 133202306
(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 125042983
2-[(2R)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-methylphenyl)acetamide
CID 51409612
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-(3,4-dimethylphenyl)-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 51427064
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-(6-methyl-4-oxo-1H-quinolin-3-yl)urea
CID 92715399

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 5309122) is N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is CCC1CCCCN1CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is WCKMBPGMXKRSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-16-7-4-5-11-24(16)12-6-10-22-20(25)14-19-21(26)23-17-13-15(2)8-9-18(17)27-19/h8-9,13,16,19H,3-7,10-12,14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 373.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 5309122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).