N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C20H26N2O4S — CID 55660315

IUPACN-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccsc1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)16(14-6-9-27-13-14)12-21-20(23)15-10-17(24-3)19-18(11-15)25-7-8-26-19/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H,21,23)
InChIKeyAUXNKECXNXBMLK-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.34
Rot. Bonds8

About N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55660315) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55660315
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(CC)C(CNC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccsc1
InChIInChI=1S/C20H26N2O4S/c1-4-22(5-2)16(14-6-9-27-13-14)12-21-20(23)15-10-17(24-3)19-18(11-15)25-7-8-26-19/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H,21,23)
InChIKeyAUXNKECXNXBMLK-UHFFFAOYSA-N
XLogP3.34
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

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Related Compounds

3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
6-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46437367
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-dimethoxy-4-methylbenzamide
CID 46446841
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55660126
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78868688
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
5-bromo-N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]pyridine-3-carboxamide
CID 39214471
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24646979
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55660315) is N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCN(CC)C(CNC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccsc1.
What is the InChIKey of N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is AUXNKECXNXBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-4-22(5-2)16(14-6-9-27-13-14)12-21-20(23)15-10-17(24-3)19-18(11-15)25-7-8-26-19/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55660315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).