2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride

C29H34Cl2N2O3S — CID 21284332

IUPAC2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride
SMILESCCN(CCCCOc1ccc(C2Sc3ccccc3N(C)C2=O)cc1)CCOc1ccccc1Cl.Cl
InChIInChI=1S/C29H33ClN2O3S.ClH/c1-3-32(19-21-35-26-12-6-4-10-24(26)30)18-8-9-20-34-23-16-14-22(15-17-23)28-29(33)31(2)25-11-5-7-13-27(25)36-28;/h4-7,10-17,28H,3,8-9,18-21H2,1-2H3;1H
InChIKeyBGWDHPUAQAMJKS-UHFFFAOYSA-N
MW561.58 g/mol
LogP7.13
Rot. Bonds12

About 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride

2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride (PubChem CID 21284332) has the molecular formula C29H34Cl2N2O3S and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride
PubChem CID21284332
Molecular FormulaC29H34Cl2N2O3S
Molecular Weight561.58 g/mol
Exact Mass560.17
IUPAC Name2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride
SMILESCCN(CCCCOc1ccc(C2Sc3ccccc3N(C)C2=O)cc1)CCOc1ccccc1Cl.Cl
InChIInChI=1S/C29H33ClN2O3S.ClH/c1-3-32(19-21-35-26-12-6-4-10-24(26)30)18-8-9-20-34-23-16-14-22(15-17-23)28-29(33)31(2)25-11-5-7-13-27(25)36-28;/h4-7,10-17,28H,3,8-9,18-21H2,1-2H3;1H
InChIKeyBGWDHPUAQAMJKS-UHFFFAOYSA-N
XLogP7.13
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride (CID 21284332) is 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride is CCN(CCCCOc1ccc(C2Sc3ccccc3N(C)C2=O)cc1)CCOc1ccccc1Cl.Cl.
What is the InChIKey of 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride?
The InChIKey is BGWDHPUAQAMJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S.ClH/c1-3-32(19-21-35-26-12-6-4-10-24(26)30)18-8-9-20-34-23-16-14-22(15-17-23)28-29(33)31(2)25-11-5-7-13-27(25)36-28;/h4-7,10-17,28H,3,8-9,18-21H2,1-2H3;1H.
What are the key properties of 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride?
2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride has a molecular weight of 561.58 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-chlorophenoxy)ethyl-ethylamino]butoxy]phenyl]-4-methyl-1,4-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 21284332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).