2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine

C22H31N3O2S — CID 143264017

IUPAC2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine
SMILESCCN(C)C1=Nc2ccccc2Sc2ccccc21.CN(C)CCOCCO
InChIInChI=1S/C16H16N2S.C6H15NO2/c1-3-18(2)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)17-16;1-7(2)3-5-9-6-4-8/h4-11H,3H2,1-2H3;8H,3-6H2,1-2H3
InChIKeyWSHWEZAYDMVWDS-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.74
Rot. Bonds6

About 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine

2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine (PubChem CID 143264017) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine
PubChem CID143264017
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine
SMILESCCN(C)C1=Nc2ccccc2Sc2ccccc21.CN(C)CCOCCO
InChIInChI=1S/C16H16N2S.C6H15NO2/c1-3-18(2)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)17-16;1-7(2)3-5-9-6-4-8/h4-11H,3H2,1-2H3;8H,3-6H2,1-2H3
InChIKeyWSHWEZAYDMVWDS-UHFFFAOYSA-N
XLogP3.74
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine (CID 143264017) is 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine is CCN(C)C1=Nc2ccccc2Sc2ccccc21.CN(C)CCOCCO.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine?
The InChIKey is WSHWEZAYDMVWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S.C6H15NO2/c1-3-18(2)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)17-16;1-7(2)3-5-9-6-4-8/h4-11H,3H2,1-2H3;8H,3-6H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine?
2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine has a molecular weight of 401.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethanol;N-ethyl-N-methylbenzo[b][1,4]benzothiazepin-6-amine is sourced from PubChem (CID 143264017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).