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

C22H34N4O4 — CID 12797431

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C22H34N4O4/c1-5-6-7-8-9-20(28)25-16-10-11-19(18(12-16)21-26-24-15-30-21)29-14-17(27)13-23-22(2,3)4/h10-12,15,17,23,27H,5-9,13-14H2,1-4H3,(H,25,28)
InChIKeyIGUWDVUPHUSKBP-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.77
Rot. Bonds12

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

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide (PubChem CID 12797431) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide
PubChem CID12797431
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(-c2nnco2)c1
InChIInChI=1S/C22H34N4O4/c1-5-6-7-8-9-20(28)25-16-10-11-19(18(12-16)21-26-24-15-30-21)29-14-17(27)13-23-22(2,3)4/h10-12,15,17,23,27H,5-9,13-14H2,1-4H3,(H,25,28)
InChIKeyIGUWDVUPHUSKBP-UHFFFAOYSA-N
XLogP3.77
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.77
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]heptanamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide (CID 12797431) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide is CCCCCCC(=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]heptanamide?
The InChIKey is IGUWDVUPHUSKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-5-6-7-8-9-20(28)25-16-10-11-19(18(12-16)21-26-24-15-30-21)29-14-17(27)13-23-22(2,3)4/h10-12,15,17,23,27H,5-9,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]heptanamide has a molecular weight of 418.54 g/mol, XLogP of 3.77, 12 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]heptanamide is sourced from PubChem (CID 12797431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).