4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one

C20H30N2O3 — CID 118738453

IUPAC4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one
SMILESCC1(C)CN(CC(O)C(C)(C)C)C(=O)CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-19(2,3)16(23)11-21-13-20(4,5)14-22(12-17(21)24)18(25)15-9-7-6-8-10-15/h6-10,16,23H,11-14H2,1-5H3
InChIKeyADYPVVAZRKCPRJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.40
Rot. Bonds3

About 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one

4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one (PubChem CID 118738453) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one
PubChem CID118738453
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one
SMILESCC1(C)CN(CC(O)C(C)(C)C)C(=O)CN(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H30N2O3/c1-19(2,3)16(23)11-21-13-20(4,5)14-22(12-17(21)24)18(25)15-9-7-6-8-10-15/h6-10,16,23H,11-14H2,1-5H3
InChIKeyADYPVVAZRKCPRJ-UHFFFAOYSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one?
The IUPAC name of 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one (CID 118738453) is 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one?
The canonical SMILES for 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one is CC1(C)CN(CC(O)C(C)(C)C)C(=O)CN(C(=O)c2ccccc2)C1.
What is the InChIKey of 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one?
The InChIKey is ADYPVVAZRKCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-19(2,3)16(23)11-21-13-20(4,5)14-22(12-17(21)24)18(25)15-9-7-6-8-10-15/h6-10,16,23H,11-14H2,1-5H3.
What are the key properties of 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one?
4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(2-hydroxy-3,3-dimethylbutyl)-6,6-dimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 118738453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).