2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide

C22H29N3O3S — CID 78825203

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(NC(=O)CN(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H29N3O3S/c1-2-24-9-7-17(8-10-24)23-22(26)16-25(15-19-4-3-13-29-19)18-5-6-20-21(14-18)28-12-11-27-20/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H,23,26)
InChIKeyQONRTMUKRXRFTM-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.13
Rot. Bonds7

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 78825203) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide
PubChem CID78825203
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide
SMILESCCN1CCC(NC(=O)CN(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H29N3O3S/c1-2-24-9-7-17(8-10-24)23-22(26)16-25(15-19-4-3-13-29-19)18-5-6-20-21(14-18)28-12-11-27-20/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H,23,26)
InChIKeyQONRTMUKRXRFTM-UHFFFAOYSA-N
XLogP3.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(E)-3-phenylprop-2-enyl]amino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 78826278
N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide
CID 118877843
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylsulfonyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 34075315
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 95785975
N,N-diethyl-4-[(2-thiophen-2-ylacetyl)amino]piperidine-1-carboxamide
CID 108561438
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 75429808
N-(1-propan-2-ylpiperidin-4-yl)-3-thiophen-2-ylpropanamide
CID 110751959
(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-ethoxyphenyl)acetamide
CID 98097807
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-methylphenyl)acetamide
CID 3202859
(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(2-fluorophenyl)acetamide
CID 40786071

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide (CID 78825203) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide is CCN1CCC(NC(=O)CN(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide?
The InChIKey is QONRTMUKRXRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-24-9-7-17(8-10-24)23-22(26)16-25(15-19-4-3-13-29-19)18-5-6-20-21(14-18)28-12-11-27-20/h3-6,13-14,17H,2,7-12,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-N-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 78825203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).