2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

C19H28N2O3 — CID 124738895

IUPAC2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H28N2O3/c1-14-7-3-4-8-16(14)20-19(22)12-21(2)11-15-13-23-17-9-5-6-10-18(17)24-15/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyRTEDRWUJFCHHBV-PMPSAXMXSA-N
MW332.44 g/mol
LogP2.45
Rot. Bonds5

About 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (PubChem CID 124738895) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
PubChem CID124738895
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H28N2O3/c1-14-7-3-4-8-16(14)20-19(22)12-21(2)11-15-13-23-17-9-5-6-10-18(17)24-15/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,16+/m1/s1
InChIKeyRTEDRWUJFCHHBV-PMPSAXMXSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(2-methylcyclohexyl)oxamide
CID 108525087
N-[(1R,2R)-2-methylcyclohexyl]-2-[methyl-[[(2S)-oxan-2-yl]methyl]amino]acetamide
CID 99614050
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
N-[bis(4-methoxyphenyl)methyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 55387510
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 46562310
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide (CID 124738895) is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is RTEDRWUJFCHHBV-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14-7-3-4-8-16(14)20-19(22)12-21(2)11-15-13-23-17-9-5-6-10-18(17)24-15/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,16+/m1/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide?
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 332.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 124738895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).