2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

C21H31N3O3 — CID 3240164

IUPAC2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2C)C1=O
InChIInChI=1S/C21H31N3O3/c1-3-18-21(26)24(17-10-4-5-11-19(17)27-18)15-20(25)22-12-8-14-23-13-7-6-9-16(23)2/h4-5,10-11,16,18H,3,6-9,12-15H2,1-2H3,(H,22,25)
InChIKeyHNNLQCQWVYSCGV-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.57
Rot. Bonds7

About 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 3240164) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
PubChem CID3240164
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
SMILESCCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2C)C1=O
InChIInChI=1S/C21H31N3O3/c1-3-18-21(26)24(17-10-4-5-11-19(17)27-18)15-20(25)22-12-8-14-23-13-7-6-9-16(23)2/h4-5,10-11,16,18H,3,6-9,12-15H2,1-2H3,(H,22,25)
InChIKeyHNNLQCQWVYSCGV-UHFFFAOYSA-N
XLogP2.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
CID 92853475
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9473721
N-cyclopropyl-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3155025
N-cyclopropyl-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 757970
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 757964
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
N-cyclododecyl-3-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 110830582

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 3240164) is 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is CCC1Oc2ccccc2N(CC(=O)NCCCN2CCCCC2C)C1=O.
What is the InChIKey of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The InChIKey is HNNLQCQWVYSCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-18-21(26)24(17-10-4-5-11-19(17)27-18)15-20(25)22-12-8-14-23-13-7-6-9-16(23)2/h4-5,10-11,16,18H,3,6-9,12-15H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 3240164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).