4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide

C23H33N3O3 — CID 126811000

IUPAC4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide
SMILESCC(C)(C)OCc1cc(CNC(=O)N2CCCC(C)(c3ccccc3)CC2)no1
InChIInChI=1S/C23H33N3O3/c1-22(2,3)28-17-20-15-19(25-29-20)16-24-21(27)26-13-8-11-23(4,12-14-26)18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14,16-17H2,1-4H3,(H,24,27)
InChIKeyJUTVTLMLXGNSNH-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.64
Rot. Bonds5

About 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide

4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide (PubChem CID 126811000) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide
PubChem CID126811000
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide
SMILESCC(C)(C)OCc1cc(CNC(=O)N2CCCC(C)(c3ccccc3)CC2)no1
InChIInChI=1S/C23H33N3O3/c1-22(2,3)28-17-20-15-19(25-29-20)16-24-21(27)26-13-8-11-23(4,12-14-26)18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14,16-17H2,1-4H3,(H,24,27)
InChIKeyJUTVTLMLXGNSNH-UHFFFAOYSA-N
XLogP4.64
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide (CID 126811000) is 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide is CC(C)(C)OCc1cc(CNC(=O)N2CCCC(C)(c3ccccc3)CC2)no1.
What is the InChIKey of 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide?
The InChIKey is JUTVTLMLXGNSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-22(2,3)28-17-20-15-19(25-29-20)16-24-21(27)26-13-8-11-23(4,12-14-26)18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14,16-17H2,1-4H3,(H,24,27).
What are the key properties of 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide?
4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]methyl]-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 126811000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).