2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide

C18H26BrN7O3 — CID 1017575

IUPAC2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
SMILESCCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C18H26BrN7O3/c1-2-28-15-9-12(10-21-26-18(20)23-24-25-26)8-14(19)17(15)29-11-16(27)22-13-6-4-3-5-7-13/h8-9,13,21H,2-7,10-11H2,1H3,(H,22,27)(H2,20,23,25)
InChIKeyIWWGQIWLQHPSCX-UHFFFAOYSA-N
MW468.36 g/mol
LogP1.99
Rot. Bonds9

About 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide

2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide (PubChem CID 1017575) has the molecular formula C18H26BrN7O3 and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
PubChem CID1017575
Molecular FormulaC18H26BrN7O3
Molecular Weight468.36 g/mol
Exact Mass467.13
IUPAC Name2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide
SMILESCCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC1CCCCC1
InChIInChI=1S/C18H26BrN7O3/c1-2-28-15-9-12(10-21-26-18(20)23-24-25-26)8-14(19)17(15)29-11-16(27)22-13-6-4-3-5-7-13/h8-9,13,21H,2-7,10-11H2,1H3,(H,22,27)(H2,20,23,25)
InChIKeyIWWGQIWLQHPSCX-UHFFFAOYSA-N
XLogP1.99
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide (CID 1017575) is 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide is CCOc1cc(CNn2nnnc2N)cc(Br)c1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide?
The InChIKey is IWWGQIWLQHPSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN7O3/c1-2-28-15-9-12(10-21-26-18(20)23-24-25-26)8-14(19)17(15)29-11-16(27)22-13-6-4-3-5-7-13/h8-9,13,21H,2-7,10-11H2,1H3,(H,22,27)(H2,20,23,25).
What are the key properties of 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide?
2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide has a molecular weight of 468.36 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-aminotetrazol-1-yl)amino]methyl]-2-bromo-6-ethoxyphenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 1017575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).