1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one

C20H32N2O2 — CID 71942791

IUPAC1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(CN2CCNC(=O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2/c1-19(2,3)15-11-14(18(24)16(12-15)20(4,5)6)13-22-9-7-17(23)21-8-10-22/h11-12,24H,7-10,13H2,1-6H3,(H,21,23)
InChIKeyXAUIKYWCBKMONM-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.31
Rot. Bonds2

About 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one

1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 71942791) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID71942791
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(CN2CCNC(=O)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2/c1-19(2,3)15-11-14(18(24)16(12-15)20(4,5)6)13-22-9-7-17(23)21-8-10-22/h11-12,24H,7-10,13H2,1-6H3,(H,21,23)
InChIKeyXAUIKYWCBKMONM-UHFFFAOYSA-N
XLogP3.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one (CID 71942791) is 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one is CC(C)(C)c1cc(CN2CCNC(=O)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XAUIKYWCBKMONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-19(2,3)15-11-14(18(24)16(12-15)20(4,5)6)13-22-9-7-17(23)21-8-10-22/h11-12,24H,7-10,13H2,1-6H3,(H,21,23).
What are the key properties of 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one?
1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 332.49 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 71942791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).