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

C22H32N4O4 — CID 12807521

IUPACN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)C2CCCCC2)cc1-c1nnco1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)23-12-17(27)13-29-19-10-9-16(11-18(19)21-26-24-14-30-21)25-20(28)15-7-5-4-6-8-15/h9-11,14-15,17,23,27H,4-8,12-13H2,1-3H3,(H,25,28)
InChIKeyOTWQAEWPGJNHID-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.38
Rot. Bonds8

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

N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide (PubChem CID 12807521) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide
PubChem CID12807521
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)C2CCCCC2)cc1-c1nnco1
InChIInChI=1S/C22H32N4O4/c1-22(2,3)23-12-17(27)13-29-19-10-9-16(11-18(19)21-26-24-14-30-21)25-20(28)15-7-5-4-6-8-15/h9-11,14-15,17,23,27H,4-8,12-13H2,1-3H3,(H,25,28)
InChIKeyOTWQAEWPGJNHID-UHFFFAOYSA-N
XLogP3.38
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]cyclohexanecarboxamide?
The IUPAC name of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide (CID 12807521) is N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide is CC(C)(C)NCC(O)COc1ccc(NC(=O)C2CCCCC2)cc1-c1nnco1.
What is the InChIKey of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide?
The InChIKey is OTWQAEWPGJNHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-22(2,3)23-12-17(27)13-29-19-10-9-16(11-18(19)21-26-24-14-30-21)25-20(28)15-7-5-4-6-8-15/h9-11,14-15,17,23,27H,4-8,12-13H2,1-3H3,(H,25,28).
What are the key properties of N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide?
N-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexanecarboxamide has a molecular weight of 416.52 g/mol, XLogP of 3.38, 8 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]cyclohexanecarboxamide is sourced from PubChem (CID 12807521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).