2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride

C35H39ClN2O4S — CID 23317460

IUPAC2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCCOc2ccccc2N2Sc3ccccc3C(c3ccccc3)C2=O)cc1OC.Cl
InChIInChI=1S/C35H38N2O4S.ClH/c1-36(23-21-26-19-20-31(39-2)32(25-26)40-3)22-11-12-24-41-30-17-9-8-16-29(30)37-35(38)34(27-13-5-4-6-14-27)28-15-7-10-18-33(28)42-37;/h4-10,13-20,25,34H,11-12,21-24H2,1-3H3;1H
InChIKeyIMLIGOCXVABDBE-UHFFFAOYSA-N
MW619.23 g/mol
LogP7.64
Rot. Bonds13

About 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride

2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride (PubChem CID 23317460) has the molecular formula C35H39ClN2O4S and a molecular weight of 619.23 g/mol. Its IUPAC name is 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride
PubChem CID23317460
Molecular FormulaC35H39ClN2O4S
Molecular Weight619.23 g/mol
Exact Mass618.23
IUPAC Name2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCCOc2ccccc2N2Sc3ccccc3C(c3ccccc3)C2=O)cc1OC.Cl
InChIInChI=1S/C35H38N2O4S.ClH/c1-36(23-21-26-19-20-31(39-2)32(25-26)40-3)22-11-12-24-41-30-17-9-8-16-29(30)37-35(38)34(27-13-5-4-6-14-27)28-15-7-10-18-33(28)42-37;/h4-10,13-20,25,34H,11-12,21-24H2,1-3H3;1H
InChIKeyIMLIGOCXVABDBE-UHFFFAOYSA-N
XLogP7.64
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.23
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]-5-methoxyphenyl]-2,4-dimethyl-1,4-benzothiazin-3-one
CID 70428300
(3S)-1-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-phenyl-3H-indol-2-one
CID 98176206
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
CID 15650827
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
CID 54036285
2-[4-[6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]oxy-3-methoxyphenyl]acetaldehyde
CID 173401723
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)-1,3-dithian-2-yl]-N-methylpropan-1-amine;hydrochloride
CID 22758381
2-[2-[4-[2-(3,4-dimethoxyphenoxy)ethyl-methylamino]butoxy]-5-methoxyphenyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 21284326
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride?
The IUPAC name of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride (CID 23317460) is 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride?
The canonical SMILES for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride is COc1ccc(CCN(C)CCCCOc2ccccc2N2Sc3ccccc3C(c3ccccc3)C2=O)cc1OC.Cl.
What is the InChIKey of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride?
The InChIKey is IMLIGOCXVABDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4S.ClH/c1-36(23-21-26-19-20-31(39-2)32(25-26)40-3)22-11-12-24-41-30-17-9-8-16-29(30)37-35(38)34(27-13-5-4-6-14-27)28-15-7-10-18-33(28)42-37;/h4-10,13-20,25,34H,11-12,21-24H2,1-3H3;1H.
What are the key properties of 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride?
2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride has a molecular weight of 619.23 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride is sourced from PubChem (CID 23317460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).