N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide

C17H22N4O2 — CID 94018336

IUPACN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCCN1C[C@@H](CN(C)C(=O)Cn2cccn2)Oc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-3-20-12-14(23-16-8-5-4-7-15(16)20)11-19(2)17(22)13-21-10-6-9-18-21/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeySKAWHAHIHYPUPY-CQSZACIVSA-N
MW314.39 g/mol
LogP1.63
Rot. Bonds5

About N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide

N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide (PubChem CID 94018336) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
PubChem CID94018336
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
SMILESCCN1C[C@@H](CN(C)C(=O)Cn2cccn2)Oc2ccccc21
InChIInChI=1S/C17H22N4O2/c1-3-20-12-14(23-16-8-5-4-7-15(16)20)11-19(2)17(22)13-21-10-6-9-18-21/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1
InChIKeySKAWHAHIHYPUPY-CQSZACIVSA-N
XLogP1.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylacetamide
CID 94797770
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylacetamide
CID 47011864
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24551475
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51256081
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 95148808
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 52509829
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 51926766

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide (CID 94018336) is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide is CCN1C[C@@H](CN(C)C(=O)Cn2cccn2)Oc2ccccc21.
What is the InChIKey of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
The InChIKey is SKAWHAHIHYPUPY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-20-12-14(23-16-8-5-4-7-15(16)20)11-19(2)17(22)13-21-10-6-9-18-21/h4-10,14H,3,11-13H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide?
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide has a molecular weight of 314.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 94018336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).