N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide

C17H22N4O3 — CID 95757920

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CNCCn1cccn1
InChIInChI=1S/C17H22N4O3/c1-20(17(22)11-18-8-10-21-9-4-7-19-21)12-14-13-23-15-5-2-3-6-16(15)24-14/h2-7,9,14,18H,8,10-13H2,1H3/t14-/m0/s1
InChIKeyNAXVRPCMXAOKAA-AWEZNQCLSA-N
MW330.39 g/mol
LogP0.77
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide (PubChem CID 95757920) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide
PubChem CID95757920
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)CNCCn1cccn1
InChIInChI=1S/C17H22N4O3/c1-20(17(22)11-18-8-10-21-9-4-7-19-21)12-14-13-23-15-5-2-3-6-16(15)24-14/h2-7,9,14,18H,8,10-13H2,1H3/t14-/m0/s1
InChIKeyNAXVRPCMXAOKAA-AWEZNQCLSA-N
XLogP0.77
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-N-methylacetamide
CID 98360388
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 42886251
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 51162552
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9379601
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide (CID 95757920) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)CNCCn1cccn1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide?
The InChIKey is NAXVRPCMXAOKAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20(17(22)11-18-8-10-21-9-4-7-19-21)12-14-13-23-15-5-2-3-6-16(15)24-14/h2-7,9,14,18H,8,10-13H2,1H3/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide has a molecular weight of 330.39 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(2-pyrazol-1-ylethylamino)acetamide is sourced from PubChem (CID 95757920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).