1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C13H24F3N3O2 — CID 103205380

IUPAC1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(CN)CN1CCCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-11(7-17)8-18-3-2-4-19(6-5-18)12(20)9-21-10-13(14,15)16/h11H,2-10,17H2,1H3
InChIKeyFWOIOOLFKDSUKB-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.69
Rot. Bonds6

About 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103205380) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103205380
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCC(CN)CN1CCCN(C(=O)COCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-11(7-17)8-18-3-2-4-19(6-5-18)12(20)9-21-10-13(14,15)16/h11H,2-10,17H2,1H3
InChIKeyFWOIOOLFKDSUKB-UHFFFAOYSA-N
XLogP0.69
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43251955
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 43252018
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
2-methyl-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]-1,4-diazepan-1-yl]propan-1-amine
CID 61491188
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
1-[4-(5-aminopentyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103205382
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 43252003
4-(3-amino-2-methylpropyl)-N-ethyl-N-methyl-1,4-diazepane-1-carboxamide
CID 79159522
1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95334934
2-[4-[2-(2,2,2-trifluoroethoxy)acetyl]piperazin-1-yl]propanenitrile
CID 103208256
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103205380) is 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is CC(CN)CN1CCCN(C(=O)COCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is FWOIOOLFKDSUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-11(7-17)8-18-3-2-4-19(6-5-18)12(20)9-21-10-13(14,15)16/h11H,2-10,17H2,1H3.
What are the key properties of 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 311.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103205380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).