N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide

C26H42N4O4 — CID 12797436

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide
SMILESCCCCCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C26H42N4O4/c1-5-6-7-8-9-10-11-12-13-24(32)29-20-14-15-23(22(16-20)25-30-28-19-34-25)33-18-21(31)17-27-26(2,3)4/h14-16,19,21,27,31H,5-13,17-18H2,1-4H3,(H,29,32)
InChIKeyLKMPWJJDXZVDAJ-UHFFFAOYSA-N
MW474.65 g/mol
LogP5.33
Rot. Bonds16

About N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide (PubChem CID 12797436) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide
PubChem CID12797436
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide
SMILESCCCCCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C26H42N4O4/c1-5-6-7-8-9-10-11-12-13-24(32)29-20-14-15-23(22(16-20)25-30-28-19-34-25)33-18-21(31)17-27-26(2,3)4/h14-16,19,21,27,31H,5-13,17-18H2,1-4H3,(H,29,32)
InChIKeyLKMPWJJDXZVDAJ-UHFFFAOYSA-N
XLogP5.33
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide (CID 12797436) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide is CCCCCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1.
What is the InChIKey of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide?
The InChIKey is LKMPWJJDXZVDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-5-6-7-8-9-10-11-12-13-24(32)29-20-14-15-23(22(16-20)25-30-28-19-34-25)33-18-21(31)17-27-26(2,3)4/h14-16,19,21,27,31H,5-13,17-18H2,1-4H3,(H,29,32).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide has a molecular weight of 474.65 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]undecanamide is sourced from PubChem (CID 12797436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).