N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide

C21H23N3O3 — CID 52621407

IUPACN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2CCOc3ccccc32)cc1
InChIInChI=1S/C21H23N3O3/c1-2-26-18-10-8-17(9-11-18)24(13-5-12-22)21(25)16-23-14-15-27-20-7-4-3-6-19(20)23/h3-4,6-11H,2,5,13-16H2,1H3
InChIKeyKWSSSFXOZUIXDN-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.23
Rot. Bonds7

About N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide (PubChem CID 52621407) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
PubChem CID52621407
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CN2CCOc3ccccc32)cc1
InChIInChI=1S/C21H23N3O3/c1-2-26-18-10-8-17(9-11-18)24(13-5-12-22)21(25)16-23-14-15-27-20-7-4-3-6-19(20)23/h3-4,6-11H,2,5,13-16H2,1H3
InChIKeyKWSSSFXOZUIXDN-UHFFFAOYSA-N
XLogP3.23
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetamide
CID 24565043
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(1S,6R)-5-methyl-4-oxo-2,5-diazabicyclo[4.1.0]heptan-2-yl]acetamide
CID 166284624
N-(2-cyanoethyl)-1-(2,3-dimethylphenyl)-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56534546
2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)acetamide
CID 55354921
N-(2-cyanoethyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-phenylacetamide
CID 78792864
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
N-(2-cyanoethyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 47010684
N-(2-cyanoethyl)-2-[cyclopentyl(propan-2-yl)amino]-N-(4-ethoxyphenyl)acetamide
CID 56569940
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 55362882
N-(2-cyanoethyl)-N-phenyl-2-(4-phenylpiperidin-1-yl)acetamide
CID 134001832
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-(N-ethyl-4-fluoroanilino)acetamide
CID 55446331

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide (CID 52621407) is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(N(CCC#N)C(=O)CN2CCOc3ccccc32)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is KWSSSFXOZUIXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-26-18-10-8-17(9-11-18)24(13-5-12-22)21(25)16-23-14-15-27-20-7-4-3-6-19(20)23/h3-4,6-11H,2,5,13-16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide?
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide has a molecular weight of 365.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 52621407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).