3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

C25H35N3O2S — CID 14514291

IUPAC3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
SMILESCCN(CC)c1cccc(OCCNCCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C25H35N3O2S/c1-4-27(5-2)21-9-8-10-22(19-21)30-18-16-26-15-13-25(29)28-17-14-20(3)31-24-12-7-6-11-23(24)28/h6-12,19-20,26H,4-5,13-18H2,1-3H3
InChIKeyOFEFAPWGPCGBQQ-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.81
Rot. Bonds10

About 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one

3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one (PubChem CID 14514291) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
PubChem CID14514291
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one
SMILESCCN(CC)c1cccc(OCCNCCC(=O)N2CCC(C)Sc3ccccc32)c1
InChIInChI=1S/C25H35N3O2S/c1-4-27(5-2)21-9-8-10-22(19-21)30-18-16-26-15-13-25(29)28-17-14-20(3)31-24-12-7-6-11-23(24)28/h6-12,19-20,26H,4-5,13-18H2,1-3H3
InChIKeyOFEFAPWGPCGBQQ-UHFFFAOYSA-N
XLogP4.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2,4-difluoro-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]benzamide
CID 43047733
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
N,N-diethyl-3-[2-(2-methylsulfonylethylamino)ethoxy]aniline
CID 62583401
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-one
CID 14257615
N,N-diethyl-2-[4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 55462539
N,N-diethyl-3-[3-(2-methoxyethylamino)propoxy]aniline
CID 62582854
2-(N-[(2S)-2-hydroxypropyl]anilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 98753801
N-ethyl-2-[ethyl-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]amino]acetamide
CID 9433407
N,N-diethyl-3-[2-(3-methylbutylamino)ethoxy]aniline
CID 62582853
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The IUPAC name of 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one (CID 14514291) is 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one.
What is the SMILES notation for 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The canonical SMILES for 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one is CCN(CC)c1cccc(OCCNCCC(=O)N2CCC(C)Sc3ccccc32)c1.
What is the InChIKey of 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
The InChIKey is OFEFAPWGPCGBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-4-27(5-2)21-9-8-10-22(19-21)30-18-16-26-15-13-25(29)28-17-14-20(3)31-24-12-7-6-11-23(24)28/h6-12,19-20,26H,4-5,13-18H2,1-3H3.
What are the key properties of 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one?
3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one has a molecular weight of 441.64 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)phenoxy]ethylamino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)propan-1-one is sourced from PubChem (CID 14514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).