N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide

C18H27N3O3 — CID 97094331

IUPACN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(C)C[C@@H]1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27N3O3/c1-13-11-20(3)6-7-21(13)12-18(22)19-14(2)15-4-5-16-17(10-15)24-9-8-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyMUYZAPWSYVEQMC-KBPBESRZSA-N
MW333.43 g/mol
LogP1.27
Rot. Bonds4

About N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide (PubChem CID 97094331) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide
PubChem CID97094331
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1CCN(C)C[C@@H]1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H27N3O3/c1-13-11-20(3)6-7-21(13)12-18(22)19-14(2)15-4-5-16-17(10-15)24-9-8-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,19,22)/t13-,14-/m0/s1
InChIKeyMUYZAPWSYVEQMC-KBPBESRZSA-N
XLogP1.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2R)-2,4-dimethylpiperazin-1-yl]propanamide
CID 124731554
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18125238
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(2R)-2,4-dimethylpiperazin-1-yl]acetamide
CID 98798810
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8543601
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 51924562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide (CID 97094331) is N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide is C[C@H](NC(=O)CN1CCN(C)C[C@@H]1C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide?
The InChIKey is MUYZAPWSYVEQMC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-11-20(3)6-7-21(13)12-18(22)19-14(2)15-4-5-16-17(10-15)24-9-8-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,19,22)/t13-,14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide?
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide has a molecular weight of 333.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 97094331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).