4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one

C16H23N3O2 — CID 102888793

IUPAC4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(N)CCc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O2/c1-18-10-5-11-19(12-15(18)20)16(21)14(17)9-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3
InChIKeyRBKOSKVMZCISEI-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.64
Rot. Bonds4

About 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888793) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888793
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(N)CCc2ccccc2)CC1=O
InChIInChI=1S/C16H23N3O2/c1-18-10-5-11-19(12-15(18)20)16(21)14(17)9-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3
InChIKeyRBKOSKVMZCISEI-UHFFFAOYSA-N
XLogP0.64
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
4-[2-(aminomethyl)-3-phenylpropanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888728
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888795
(2S)-2-amino-1-(3,3-dimethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104984439
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
2-amino-4-phenyl-1-thiomorpholin-4-ylbutan-1-one
CID 114925089
4-(2-aminopentanoyl)-1-methylpiperazin-2-one
CID 64681612
(2R)-2-(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)-4-phenylbutanenitrile
CID 124847750
(2S)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 104984918
4-(6-amino-2-methylheptanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888932

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one (CID 102888793) is 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)C(N)CCc2ccccc2)CC1=O.
What is the InChIKey of 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RBKOSKVMZCISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18-10-5-11-19(12-15(18)20)16(21)14(17)9-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,17H2,1H3.
What are the key properties of 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 289.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).