2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide

C19H28N2O3 — CID 92853475

IUPAC2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)[C@H](CC)Oc2ccccc21
InChIInChI=1S/C19H28N2O3/c1-3-5-6-7-10-13-20-18(22)14-21-15-11-8-9-12-17(15)24-16(4-2)19(21)23/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyDDCGEWJSGYJLEK-INIZCTEOSA-N
MW332.44 g/mol
LogP3.28
Rot. Bonds9

About 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide

2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide (PubChem CID 92853475) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide.

Molecular Properties

Compound Name2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
PubChem CID92853475
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)[C@H](CC)Oc2ccccc21
InChIInChI=1S/C19H28N2O3/c1-3-5-6-7-10-13-20-18(22)14-21-15-11-8-9-12-17(15)24-16(4-2)19(21)23/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyDDCGEWJSGYJLEK-INIZCTEOSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3240164
2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 757964
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-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-1-ium-2-ylmethyl)acetamide
CID 3639363
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
N-(3-butoxypropyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 43037553
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide?
The IUPAC name of 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide (CID 92853475) is 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide.
What is the SMILES notation for 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide?
The canonical SMILES for 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide is CCCCCCCNC(=O)CN1C(=O)[C@H](CC)Oc2ccccc21.
What is the InChIKey of 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide?
The InChIKey is DDCGEWJSGYJLEK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-5-6-7-10-13-20-18(22)14-21-15-11-8-9-12-17(15)24-16(4-2)19(21)23/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide?
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide has a molecular weight of 332.44 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-heptylacetamide is sourced from PubChem (CID 92853475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).