1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride

C17H28Cl3N3O — CID 119838984

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O.2ClH/c1-14(12-19-2)17(22)21-9-3-8-20(10-11-21)13-15-4-6-16(18)7-5-15;;/h4-7,14,19H,3,8-13H2,1-2H3;2*1H
InChIKeyYDAGLPKQJAIVKS-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride (PubChem CID 119838984) has the molecular formula C17H28Cl3N3O and a molecular weight of 396.79 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
PubChem CID119838984
Molecular FormulaC17H28Cl3N3O
Molecular Weight396.79 g/mol
Exact Mass395.13
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O.2ClH/c1-14(12-19-2)17(22)21-9-3-8-20(10-11-21)13-15-4-6-16(18)7-5-15;;/h4-7,14,19H,3,8-13H2,1-2H3;2*1H
InChIKeyYDAGLPKQJAIVKS-UHFFFAOYSA-N
XLogP3.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-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
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 119838955
2-methyl-3-(methylamino)-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738900
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride (CID 119838984) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride is CNCC(C)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride?
The InChIKey is YDAGLPKQJAIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O.2ClH/c1-14(12-19-2)17(22)21-9-3-8-20(10-11-21)13-15-4-6-16(18)7-5-15;;/h4-7,14,19H,3,8-13H2,1-2H3;2*1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride has a molecular weight of 396.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride is sourced from PubChem (CID 119838984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).