1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

C17H27N3O — CID 43251729

IUPAC1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCN)CC1)c1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-16(15-7-4-3-5-8-15)17(21)20-11-6-10-19(12-9-18)13-14-20/h3-5,7-8,16H,2,6,9-14,18H2,1H3
InChIKeyFCAJDVYAYYECAL-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one

1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one (PubChem CID 43251729) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
PubChem CID43251729
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCN(CCN)CC1)c1ccccc1
InChIInChI=1S/C17H27N3O/c1-2-16(15-7-4-3-5-8-15)17(21)20-11-6-10-19(12-9-18)13-14-20/h3-5,7-8,16H,2,6,9-14,18H2,1H3
InChIKeyFCAJDVYAYYECAL-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
4-oxo-4-[4-(2-phenylbutanoyl)-1,4-diazepan-1-yl]butane-1-sulfonamide
CID 134700436
4-(2-aminoethyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 43252398
phenyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252389
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
4-fluoro-N-[2-[4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]benzamide
CID 44962537
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
CID 107406380
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one (CID 43251729) is 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCCN(CCN)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
The InChIKey is FCAJDVYAYYECAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-16(15-7-4-3-5-8-15)17(21)20-11-6-10-19(12-9-18)13-14-20/h3-5,7-8,16H,2,6,9-14,18H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one?
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 43251729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).