2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride

C18H28Cl2F3N3O2 — CID 119838229

IUPAC2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O2.2ClH/c1-26-12-7-22-13-17(25)24-9-2-8-23(10-11-24)14-15-3-5-16(6-4-15)18(19,20)21;;/h3-6,22H,2,7-14H2,1H3;2*1H
InChIKeyJNIPIMAWBOJIOZ-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.82
Rot. Bonds7

About 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride

2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (PubChem CID 119838229) has the molecular formula C18H28Cl2F3N3O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
PubChem CID119838229
Molecular FormulaC18H28Cl2F3N3O2
Molecular Weight446.34 g/mol
Exact Mass445.15
IUPAC Name2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O2.2ClH/c1-26-12-7-22-13-17(25)24-9-2-8-23(10-11-24)14-15-3-5-16(6-4-15)18(19,20)21;;/h3-6,22H,2,7-14H2,1H3;2*1H
InChIKeyJNIPIMAWBOJIOZ-UHFFFAOYSA-N
XLogP2.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119872768
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
2-methyl-N-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]furan-3-carboxamide
CID 78893856
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119873868
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (CID 119838229) is 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride is COCCNCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The InChIKey is JNIPIMAWBOJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2.2ClH/c1-26-12-7-22-13-17(25)24-9-2-8-23(10-11-24)14-15-3-5-16(6-4-15)18(19,20)21;;/h3-6,22H,2,7-14H2,1H3;2*1H.
What are the key properties of 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride has a molecular weight of 446.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119838229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).