N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide

C22H31N5O3 — CID 46179780

IUPACN-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIInChI=1S/C22H31N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h8,11-12,15-17,30H,1-7,9-10,13-14H2,(H,23,28)(H,25,29)
InChIKeySGTCWQOXXQUYHN-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.10
Rot. Bonds10

About N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide

N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide (PubChem CID 46179780) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide
PubChem CID46179780
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIInChI=1S/C22H31N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h8,11-12,15-17,30H,1-7,9-10,13-14H2,(H,23,28)(H,25,29)
InChIKeySGTCWQOXXQUYHN-UHFFFAOYSA-N
XLogP4.10
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide (CID 46179780) is N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO.
What is the InChIKey of N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide?
The InChIKey is SGTCWQOXXQUYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c28-21(13-6-1-2-7-14-22(29)25-30)23-18-11-8-12-19(15-18)27-16-20(24-26-27)17-9-4-3-5-10-17/h8,11-12,15-17,30H,1-7,9-10,13-14H2,(H,23,28)(H,25,29).
What are the key properties of N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide?
N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide has a molecular weight of 413.52 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclohexyltriazol-1-yl)phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 46179780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).