4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one

C19H26N2O2 — CID 118757642

IUPAC4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O
InChIInChI=1S/C19H26N2O2/c1-4-21-14-13-20(12-10-18(21)22)15-17-7-5-16(6-8-17)9-11-19(2,3)23/h5-8,23H,4,10,12-15H2,1-3H3
InChIKeyORFCSTJXGUEHHP-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.86
Rot. Bonds3

About 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one

4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 118757642) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID118757642
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O
InChIInChI=1S/C19H26N2O2/c1-4-21-14-13-20(12-10-18(21)22)15-17-7-5-16(6-8-17)9-11-19(2,3)23/h5-8,23H,4,10,12-15H2,1-3H3
InChIKeyORFCSTJXGUEHHP-UHFFFAOYSA-N
XLogP1.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42366284
(3aS,6aR)-5-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 74233411
[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77098299
carbon dioxide;4-(4-ethylphenyl)-2-methylbut-3-yn-2-ol
CID 158504494
4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45160969
4-(2-fluorophenyl)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperidin-4-ol
CID 16676314
1-[(2,6-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42383329
2-methyl-4-[4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
CID 45181117
N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190563
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-benzyl-1-ethylpiperazin-2-one;ethane
CID 143408188
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one (CID 118757642) is 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O.
What is the InChIKey of 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ORFCSTJXGUEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-4-21-14-13-20(12-10-18(21)22)15-17-7-5-16(6-8-17)9-11-19(2,3)23/h5-8,23H,4,10,12-15H2,1-3H3.
What are the key properties of 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one?
4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 314.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 118757642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).