4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide

C25H40N2O3 — CID 10151002

IUPAC4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide
SMILESCCCCCCNC(=O)CCCOc1ccc2c(CC(C)(C)C)noc2c1CCC
InChIInChI=1S/C25H40N2O3/c1-6-8-9-10-16-26-23(28)13-11-17-29-22-15-14-19-21(18-25(3,4)5)27-30-24(19)20(22)12-7-2/h14-15H,6-13,16-18H2,1-5H3,(H,26,28)
InChIKeyVNAYFBBWXYTKNY-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.22
Rot. Bonds13

About 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide

4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide (PubChem CID 10151002) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide
PubChem CID10151002
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide
SMILESCCCCCCNC(=O)CCCOc1ccc2c(CC(C)(C)C)noc2c1CCC
InChIInChI=1S/C25H40N2O3/c1-6-8-9-10-16-26-23(28)13-11-17-29-22-15-14-19-21(18-25(3,4)5)27-30-24(19)20(22)12-7-2/h14-15H,6-13,16-18H2,1-5H3,(H,26,28)
InChIKeyVNAYFBBWXYTKNY-UHFFFAOYSA-N
XLogP6.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide
CID 10173361
ethyl 4-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoylamino]butanoate
CID 10288260
3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane
CID 142247334
2-[2-[[5-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]pentanoylamino]methyl]phenyl]acetic acid
CID 142247418
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
2-[methyl-[4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoyl]amino]acetic acid
CID 10173007
2-[4-[3-[(3-chloro-7-propyl-1,2-benzoxazol-6-yl)oxy]propylamino]-2-propylphenyl]acetic acid
CID 18701963
chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol
CID 161157165
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
3-(2-aminophenoxy)-N-pentylpropanamide
CID 61090081
4-[[ethyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]benzoic acid
CID 11785202

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide?
The IUPAC name of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide (CID 10151002) is 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide.
What is the SMILES notation for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide?
The canonical SMILES for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide is CCCCCCNC(=O)CCCOc1ccc2c(CC(C)(C)C)noc2c1CCC.
What is the InChIKey of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide?
The InChIKey is VNAYFBBWXYTKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-6-8-9-10-16-26-23(28)13-11-17-29-22-15-14-19-21(18-25(3,4)5)27-30-24(19)20(22)12-7-2/h14-15H,6-13,16-18H2,1-5H3,(H,26,28).
What are the key properties of 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide?
4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide has a molecular weight of 416.61 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide is sourced from PubChem (CID 10151002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).