N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C18H25BrN4O — CID 71003676

IUPACN'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OCC2CCCC(C#N)C2)nc1C
InChIInChI=1S/C18H25BrN4O/c1-4-23(3)12-21-17-9-16(19)18(22-13(17)2)24-11-15-7-5-6-14(8-15)10-20/h9,12,14-15H,4-8,11H2,1-3H3/b21-12+
InChIKeyIGJBNBIRRKSEPG-CIAFOILYSA-N
MW393.33 g/mol
LogP4.47
Rot. Bonds6

About N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71003676) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71003676
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC NameN'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OCC2CCCC(C#N)C2)nc1C
InChIInChI=1S/C18H25BrN4O/c1-4-23(3)12-21-17-9-16(19)18(22-13(17)2)24-11-15-7-5-6-14(8-15)10-20/h9,12,14-15H,4-8,11H2,1-3H3/b21-12+
InChIKeyIGJBNBIRRKSEPG-CIAFOILYSA-N
XLogP4.47
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 71003676) is N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(OCC2CCCC(C#N)C2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is IGJBNBIRRKSEPG-CIAFOILYSA-N. The full InChI is InChI=1S/C18H25BrN4O/c1-4-23(3)12-21-17-9-16(19)18(22-13(17)2)24-11-15-7-5-6-14(8-15)10-20/h9,12,14-15H,4-8,11H2,1-3H3/b21-12+.
What are the key properties of N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 393.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[(3-cyanocyclohexyl)methoxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71003676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).