N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

C22H33N3O3 — CID 54587373

IUPACN-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)18-5-7-19(8-6-18)23-21(27)25-12-4-11-24(13-14-25)20(26)17-9-15-28-16-10-17/h5-8,17H,4,9-16H2,1-3H3,(H,23,27)
InChIKeySAKUEOHMONHMLH-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.48
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 54587373) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID54587373
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC NameN-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)18-5-7-19(8-6-18)23-21(27)25-12-4-11-24(13-14-25)20(26)17-9-15-28-16-10-17/h5-8,17H,4,9-16H2,1-3H3,(H,23,27)
InChIKeySAKUEOHMONHMLH-UHFFFAOYSA-N
XLogP3.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide (CID 54587373) is N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SAKUEOHMONHMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)18-5-7-19(8-6-18)23-21(27)25-12-4-11-24(13-14-25)20(26)17-9-15-28-16-10-17/h5-8,17H,4,9-16H2,1-3H3,(H,23,27).
What are the key properties of N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 54587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).