2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide

C20H31N3O2 — CID 95444816

IUPAC2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCC[C@@H]1CN(CC(=O)N(CC)CC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-4-18-15-21(16-20(25)22(5-2)6-3)13-12-19(24)23(18)14-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3/t18-/m1/s1
InChIKeyJOFYSBHGHQERRR-GOSISDBHSA-N
MW345.49 g/mol
LogP2.37
Rot. Bonds7

About 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 95444816) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID95444816
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCC[C@@H]1CN(CC(=O)N(CC)CC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-4-18-15-21(16-20(25)22(5-2)6-3)13-12-19(24)23(18)14-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3/t18-/m1/s1
InChIKeyJOFYSBHGHQERRR-GOSISDBHSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(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-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 95444816) is 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide is CC[C@@H]1CN(CC(=O)N(CC)CC)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is JOFYSBHGHQERRR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-18-15-21(16-20(25)22(5-2)6-3)13-12-19(24)23(18)14-17-10-8-7-9-11-17/h7-11,18H,4-6,12-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 345.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 95444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).