4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one

C17H27N3O — CID 119897008

IUPAC4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCN)CCN1Cc1ccccc1
InChIInChI=1S/C17H27N3O/c1-15-9-11-19(17(21)8-5-10-18)12-13-20(15)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14,18H2,1H3
InChIKeyKEUNSFJIXXEPHD-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.85
Rot. Bonds5

About 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one

4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 119897008) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID119897008
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCN)CCN1Cc1ccccc1
InChIInChI=1S/C17H27N3O/c1-15-9-11-19(17(21)8-5-10-18)12-13-20(15)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14,18H2,1H3
InChIKeyKEUNSFJIXXEPHD-UHFFFAOYSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
1-(4-benzyl-3-methylpiperazin-1-yl)octadecan-1-one
CID 68996989
1-(4-benzyl-3-methylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 110657807
(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119896962
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801303
4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119304918
(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 71993193
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
4-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119304917

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one (CID 119897008) is 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one is CC1CCN(C(=O)CCCN)CCN1Cc1ccccc1.
What is the InChIKey of 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is KEUNSFJIXXEPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-15-9-11-19(17(21)8-5-10-18)12-13-20(15)14-16-6-3-2-4-7-16/h2-4,6-7,15H,5,8-14,18H2,1H3.
What are the key properties of 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one?
4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 119897008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).