1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one

C14H28N2O2 — CID 18760569

IUPAC1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one
SMILESCCCCN1C(=O)C(C)(C)N(O)C(C)(C)CC1C
InChIInChI=1S/C14H28N2O2/c1-7-8-9-15-11(2)10-13(3,4)16(18)14(5,6)12(15)17/h11,18H,7-10H2,1-6H3
InChIKeyDWTHYIOMTVENCV-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.66
Rot. Bonds3

About 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one

1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one (PubChem CID 18760569) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one
PubChem CID18760569
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one
SMILESCCCCN1C(=O)C(C)(C)N(O)C(C)(C)CC1C
InChIInChI=1S/C14H28N2O2/c1-7-8-9-15-11(2)10-13(3,4)16(18)14(5,6)12(15)17/h11,18H,7-10H2,1-6H3
InChIKeyDWTHYIOMTVENCV-UHFFFAOYSA-N
XLogP2.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Butyl-3-ethyl-4-hydroxy-3,5,5,7-tetramethyl-1,4-diazepan-2-one
CID 18760550
2,7-Diethyl-1-hydroxy-2,3,4,7-tetramethyl-1,4-diazepan-5-one
CID 18760564
1,4-Dihydroxy-2,2,7,7-tetramethyl-1,4-diazepan-5-one
CID 20683173
CID 59360345
CID 59360345
CID 59919907
CID 59919907
CID 59919926
CID 59919926
CID 59967311
CID 59967311
1-Hydroxy-2,2,4,7,7-pentamethyl-1,4-diazepan-5-one
CID 71106000
1-(4-Hydroxy-3,3,5,5-tetramethyl-1,4-diazepan-1-yl)ethanone
CID 5248304
1,3,4,5,5,6,7-Heptamethyl-1,4-diazepan-2-one
CID 57973737

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one?
The IUPAC name of 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one (CID 18760569) is 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one?
The canonical SMILES for 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one is CCCCN1C(=O)C(C)(C)N(O)C(C)(C)CC1C.
What is the InChIKey of 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one?
The InChIKey is DWTHYIOMTVENCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-7-8-9-15-11(2)10-13(3,4)16(18)14(5,6)12(15)17/h11,18H,7-10H2,1-6H3.
What are the key properties of 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one?
1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one has a molecular weight of 256.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-3,3,5,5,7-pentamethyl-1,4-diazepan-2-one is sourced from PubChem (CID 18760569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).