1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one

C17H26N2O2 — CID 136523621

IUPAC1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
SMILESCOCC(C)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-15(14-21-2)17(20)19-10-6-9-18(11-12-19)13-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyZOYRQEXOIOLTKS-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.00
Rot. Bonds5

About 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one

1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one (PubChem CID 136523621) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
PubChem CID136523621
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
SMILESCOCC(C)C(=O)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H26N2O2/c1-15(14-21-2)17(20)19-10-6-9-18(11-12-19)13-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
InChIKeyZOYRQEXOIOLTKS-UHFFFAOYSA-N
XLogP2.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
1-[4-[(4-tert-butylphenyl)methyl]-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 23907830
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one (CID 136523621) is 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one is COCC(C)C(=O)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one?
The InChIKey is ZOYRQEXOIOLTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-15(14-21-2)17(20)19-10-6-9-18(11-12-19)13-16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3.
What are the key properties of 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one?
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 136523621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).