3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

C18H28Cl2F3N3O — CID 120502677

IUPAC3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O.2ClH/c1-13(14(2)22)17(25)24-9-3-8-23(10-11-24)12-15-4-6-16(7-5-15)18(19,20)21;;/h4-7,13-14H,3,8-12,22H2,1-2H3;2*1H
InChIKeyDIIMGUNTPKZZSG-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.57
Rot. Bonds4

About 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (PubChem CID 120502677) has the molecular formula C18H28Cl2F3N3O and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
PubChem CID120502677
Molecular FormulaC18H28Cl2F3N3O
Molecular Weight430.34 g/mol
Exact Mass429.16
IUPAC Name3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl
InChIInChI=1S/C18H26F3N3O.2ClH/c1-13(14(2)22)17(25)24-9-3-8-23(10-11-24)12-15-4-6-16(7-5-15)18(19,20)21;;/h4-7,13-14H,3,8-12,22H2,1-2H3;2*1H
InChIKeyDIIMGUNTPKZZSG-UHFFFAOYSA-N
XLogP3.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

2-methyl-3-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838215
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
N-[1-cyclopentyl-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]acetamide
CID 78829362
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (CID 120502677) is 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The InChIKey is DIIMGUNTPKZZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.2ClH/c1-13(14(2)22)17(25)24-9-3-8-23(10-11-24)12-15-4-6-16(7-5-15)18(19,20)21;;/h4-7,13-14H,3,8-12,22H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride has a molecular weight of 430.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120502677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).