2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide

C19H26BrN5O3 — CID 1017573

IUPAC2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H26BrN5O3/c1-2-27-17-9-14(10-23-25-12-21-22-13-25)8-16(20)19(17)28-11-18(26)24-15-6-4-3-5-7-15/h8-9,12-13,15,23H,2-7,10-11H2,1H3,(H,24,26)
InChIKeyZYQOYBZOWCSTEN-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.01
Rot. Bonds9

About 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide

2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide (PubChem CID 1017573) has the molecular formula C19H26BrN5O3 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide
PubChem CID1017573
Molecular FormulaC19H26BrN5O3
Molecular Weight452.35 g/mol
Exact Mass451.12
IUPAC Name2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide
SMILESCCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H26BrN5O3/c1-2-27-17-9-14(10-23-25-12-21-22-13-25)8-16(20)19(17)28-11-18(26)24-15-6-4-3-5-7-15/h8-9,12-13,15,23H,2-7,10-11H2,1H3,(H,24,26)
InChIKeyZYQOYBZOWCSTEN-UHFFFAOYSA-N
XLogP3.01
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide (CID 1017573) is 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide is CCOc1cc(CNn2cnnc2)cc(Br)c1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide?
The InChIKey is ZYQOYBZOWCSTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O3/c1-2-27-17-9-14(10-23-25-12-21-22-13-25)8-16(20)19(17)28-11-18(26)24-15-6-4-3-5-7-15/h8-9,12-13,15,23H,2-7,10-11H2,1H3,(H,24,26).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide?
2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide has a molecular weight of 452.35 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 1017573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).