N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C21H26BrN3O2 — CID 71003718

IUPACN'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OC2CCc3cccc(OC)c3C2)nc1C
InChIInChI=1S/C21H26BrN3O2/c1-5-25(3)13-23-19-12-18(22)21(24-14(19)2)27-16-10-9-15-7-6-8-20(26-4)17(15)11-16/h6-8,12-13,16H,5,9-11H2,1-4H3/b23-13+
InChIKeyBUSJZZZHWPAXPS-YDZHTSKRSA-N
MW432.36 g/mol
LogP4.71
Rot. Bonds6

About N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71003718) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71003718
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC NameN'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(OC2CCc3cccc(OC)c3C2)nc1C
InChIInChI=1S/C21H26BrN3O2/c1-5-25(3)13-23-19-12-18(22)21(24-14(19)2)27-16-10-9-15-7-6-8-20(26-4)17(15)11-16/h6-8,12-13,16H,5,9-11H2,1-4H3/b23-13+
InChIKeyBUSJZZZHWPAXPS-YDZHTSKRSA-N
XLogP4.71
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.71
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-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 71003718) is N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(OC2CCc3cccc(OC)c3C2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is BUSJZZZHWPAXPS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-5-25(3)13-23-19-12-18(22)21(24-14(19)2)27-16-10-9-15-7-6-8-20(26-4)17(15)11-16/h6-8,12-13,16H,5,9-11H2,1-4H3/b23-13+.
What are the key properties of N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 432.36 g/mol, XLogP of 4.71, 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-[(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71003718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).