N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide

C26H39N3O3 — CID 24883414

IUPACN-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide
SMILESCC(C)(C)c1ccc(CNCCCCNC(=O)CCCCCCC(=O)c2ncco2)cc1
InChIInChI=1S/C26H39N3O3/c1-26(2,3)22-14-12-21(13-15-22)20-27-16-8-9-17-28-24(31)11-7-5-4-6-10-23(30)25-29-18-19-32-25/h12-15,18-19,27H,4-11,16-17,20H2,1-3H3,(H,28,31)
InChIKeyQLPLVJVGFDDGNC-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.18
Rot. Bonds15

About N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide

N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide (PubChem CID 24883414) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide.

Molecular Properties

Compound NameN-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide
PubChem CID24883414
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide
SMILESCC(C)(C)c1ccc(CNCCCCNC(=O)CCCCCCC(=O)c2ncco2)cc1
InChIInChI=1S/C26H39N3O3/c1-26(2,3)22-14-12-21(13-15-22)20-27-16-8-9-17-28-24(31)11-7-5-4-6-10-23(30)25-29-18-19-32-25/h12-15,18-19,27H,4-11,16-17,20H2,1-3H3,(H,28,31)
InChIKeyQLPLVJVGFDDGNC-UHFFFAOYSA-N
XLogP5.18
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide?
The IUPAC name of N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide (CID 24883414) is N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide.
What is the SMILES notation for N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide?
The canonical SMILES for N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide is CC(C)(C)c1ccc(CNCCCCNC(=O)CCCCCCC(=O)c2ncco2)cc1.
What is the InChIKey of N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide?
The InChIKey is QLPLVJVGFDDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-26(2,3)22-14-12-21(13-15-22)20-27-16-8-9-17-28-24(31)11-7-5-4-6-10-23(30)25-29-18-19-32-25/h12-15,18-19,27H,4-11,16-17,20H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide?
N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide has a molecular weight of 441.62 g/mol, XLogP of 5.18, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-tert-butylphenyl)methylamino]butyl]-8-(1,3-oxazol-2-yl)-8-oxooctanamide is sourced from PubChem (CID 24883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).