N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C22H22N2O5 — CID 55921311

IUPACN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C22H22N2O5/c25-20(12-24-16-3-1-2-4-17(16)29-13-21(24)26)23-22(14-5-6-14)15-7-8-18-19(11-15)28-10-9-27-18/h1-4,7-8,11,14,22H,5-6,9-10,12-13H2,(H,23,25)
InChIKeySWJIIPNATJEIRQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.45
Rot. Bonds5

About N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55921311) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55921311
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C22H22N2O5/c25-20(12-24-16-3-1-2-4-17(16)29-13-21(24)26)23-22(14-5-6-14)15-7-8-18-19(11-15)28-10-9-27-18/h1-4,7-8,11,14,22H,5-6,9-10,12-13H2,(H,23,25)
InChIKeySWJIIPNATJEIRQ-UHFFFAOYSA-N
XLogP2.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42906379
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
CID 120609675
2-[2-[[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51966847
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55921311) is N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccccc21)NC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is SWJIIPNATJEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-20(12-24-16-3-1-2-4-17(16)29-13-21(24)26)23-22(14-5-6-14)15-7-8-18-19(11-15)28-10-9-27-18/h1-4,7-8,11,14,22H,5-6,9-10,12-13H2,(H,23,25).
What are the key properties of N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55921311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).