4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one

C21H33N3O — CID 56868649

IUPAC4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
SMILESCCC1CN(CC2CCN(C)CC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H33N3O/c1-3-20-17-23(15-19-9-12-22(2)13-10-19)14-11-21(25)24(20)16-18-7-5-4-6-8-18/h4-8,19-20H,3,9-17H2,1-2H3
InChIKeyVHQKLPALLBOTKU-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.84
Rot. Bonds5

About 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one (PubChem CID 56868649) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
PubChem CID56868649
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
SMILESCCC1CN(CC2CCN(C)CC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H33N3O/c1-3-20-17-23(15-19-9-12-22(2)13-10-19)14-11-21(25)24(20)16-18-7-5-4-6-8-18/h4-8,19-20H,3,9-17H2,1-2H3
InChIKeyVHQKLPALLBOTKU-UHFFFAOYSA-N
XLogP2.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
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-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95525331
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
(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-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one (CID 56868649) is 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one is CCC1CN(CC2CCN(C)CC2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is VHQKLPALLBOTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-3-20-17-23(15-19-9-12-22(2)13-10-19)14-11-21(25)24(20)16-18-7-5-4-6-8-18/h4-8,19-20H,3,9-17H2,1-2H3.
What are the key properties of 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 343.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56868649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).