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

C21H32N4O4 — CID 12797432

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C21H32N4O4/c1-5-6-7-8-19(27)24-15-9-10-18(17(11-15)20-25-23-14-29-20)28-13-16(26)12-22-21(2,3)4/h9-11,14,16,22,26H,5-8,12-13H2,1-4H3,(H,24,27)
InChIKeyFZNGBYCIPKDNAY-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.38
Rot. Bonds11

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

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide (PubChem CID 12797432) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide
PubChem CID12797432
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C21H32N4O4/c1-5-6-7-8-19(27)24-15-9-10-18(17(11-15)20-25-23-14-29-20)28-13-16(26)12-22-21(2,3)4/h9-11,14,16,22,26H,5-8,12-13H2,1-4H3,(H,24,27)
InChIKeyFZNGBYCIPKDNAY-UHFFFAOYSA-N
XLogP3.38
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.38
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]hexanamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide (CID 12797432) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide is CCCCCC(=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]hexanamide?
The InChIKey is FZNGBYCIPKDNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-5-6-7-8-19(27)24-15-9-10-18(17(11-15)20-25-23-14-29-20)28-13-16(26)12-22-21(2,3)4/h9-11,14,16,22,26H,5-8,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]hexanamide has a molecular weight of 404.51 g/mol, XLogP of 3.38, 11 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]hexanamide is sourced from PubChem (CID 12797432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).