2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

C18H21ClN2O3S — CID 17482828

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H21ClN2O3S/c1-2-21(10-17(22)20-8-16-4-3-5-25-16)9-13-6-15(19)7-14-11-23-12-24-18(13)14/h3-7H,2,8-12H2,1H3,(H,20,22)
InChIKeyYVWNEWNCBSUWET-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.41
Rot. Bonds7

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 17482828) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID17482828
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCN(CC(=O)NCc1cccs1)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H21ClN2O3S/c1-2-21(10-17(22)20-8-16-4-3-5-25-16)9-13-6-15(19)7-14-11-23-12-24-18(13)14/h3-7H,2,8-12H2,1H3,(H,20,22)
InChIKeyYVWNEWNCBSUWET-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8791765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810048
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetamide
CID 8906099
2-[(2-cyanophenyl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8792545
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 27095198
2-[ethyl(thiophen-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 41375506
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 134056882
2-[ethyl-[2-(3-methylanilino)-2-oxoethyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 8905918
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
2-chloro-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylacetamide
CID 110274497
ethyl 3-[[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylate
CID 8905653

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 17482828) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is CCN(CC(=O)NCc1cccs1)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is YVWNEWNCBSUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-2-21(10-17(22)20-8-16-4-3-5-25-16)9-13-6-15(19)7-14-11-23-12-24-18(13)14/h3-7H,2,8-12H2,1H3,(H,20,22).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 380.90 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 17482828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).