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

C25H40N4O4 — CID 12797435

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C25H40N4O4/c1-5-6-7-8-9-10-11-12-23(31)28-19-13-14-22(21(15-19)24-29-27-18-33-24)32-17-20(30)16-26-25(2,3)4/h13-15,18,20,26,30H,5-12,16-17H2,1-4H3,(H,28,31)
InChIKeyRHWKOKCZGPGFQW-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.94
Rot. Bonds15

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

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide (PubChem CID 12797435) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide
PubChem CID12797435
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide
SMILESCCCCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C25H40N4O4/c1-5-6-7-8-9-10-11-12-23(31)28-19-13-14-22(21(15-19)24-29-27-18-33-24)32-17-20(30)16-26-25(2,3)4/h13-15,18,20,26,30H,5-12,16-17H2,1-4H3,(H,28,31)
InChIKeyRHWKOKCZGPGFQW-UHFFFAOYSA-N
XLogP4.94
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.94
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]decanamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide (CID 12797435) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide is CCCCCCCCCC(=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]decanamide?
The InChIKey is RHWKOKCZGPGFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-5-6-7-8-9-10-11-12-23(31)28-19-13-14-22(21(15-19)24-29-27-18-33-24)32-17-20(30)16-26-25(2,3)4/h13-15,18,20,26,30H,5-12,16-17H2,1-4H3,(H,28,31).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]decanamide has a molecular weight of 460.62 g/mol, XLogP of 4.94, 15 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]decanamide is sourced from PubChem (CID 12797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).