4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one

C18H27N3O2 — CID 56871600

IUPAC4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)CN(C)C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27N3O2/c1-4-16-13-20(18(23)14-19(2)3)11-10-17(22)21(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
InChIKeyZUKBXSJMOAWEPE-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.59
Rot. Bonds5

About 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one

4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one (PubChem CID 56871600) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
PubChem CID56871600
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)CN(C)C)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H27N3O2/c1-4-16-13-20(18(23)14-19(2)3)11-10-17(22)21(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3
InChIKeyZUKBXSJMOAWEPE-UHFFFAOYSA-N
XLogP1.59
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-[3-(tetrazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 56865006
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one (CID 56871600) is 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one is CCC1CN(C(=O)CN(C)C)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one?
The InChIKey is ZUKBXSJMOAWEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-16-13-20(18(23)14-19(2)3)11-10-17(22)21(16)12-15-8-6-5-7-9-15/h5-9,16H,4,10-14H2,1-3H3.
What are the key properties of 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one?
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one has a molecular weight of 317.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56871600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).