N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C20H32BrN3O — CID 71003651

IUPACN'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OC2CCC(C(C)(C)C)CC2)nc1C
InChIInChI=1S/C20H32BrN3O/c1-7-24(6)13-22-18-12-17(21)19(23-14(18)2)25-16-10-8-15(9-11-16)20(3,4)5/h12-13,15-16H,7-11H2,1-6H3/b22-13+
InChIKeyFEJMXQYGRVXAAU-LPYMAVHISA-N
MW410.40 g/mol
LogP5.75
Rot. Bonds5

About N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71003651) has the molecular formula C20H32BrN3O and a molecular weight of 410.40 g/mol. Its IUPAC name is N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71003651
Molecular FormulaC20H32BrN3O
Molecular Weight410.40 g/mol
Exact Mass409.17
IUPAC NameN'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OC2CCC(C(C)(C)C)CC2)nc1C
InChIInChI=1S/C20H32BrN3O/c1-7-24(6)13-22-18-12-17(21)19(23-14(18)2)25-16-10-8-15(9-11-16)20(3,4)5/h12-13,15-16H,7-11H2,1-6H3/b22-13+
InChIKeyFEJMXQYGRVXAAU-LPYMAVHISA-N
XLogP5.75
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 71003651) is N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(OC2CCC(C(C)(C)C)CC2)nc1C.
What is the InChIKey of N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is FEJMXQYGRVXAAU-LPYMAVHISA-N. The full InChI is InChI=1S/C20H32BrN3O/c1-7-24(6)13-22-18-12-17(21)19(23-14(18)2)25-16-10-8-15(9-11-16)20(3,4)5/h12-13,15-16H,7-11H2,1-6H3/b22-13+.
What are the key properties of N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 410.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-(4-tert-butylcyclohexyl)oxy-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71003651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).