N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C18H20BrIN2O — CID 68589913

IUPACN'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(I)c2)cc1C
InChIInChI=1S/C18H20BrIN2O/c1-5-22(4)11-21-17-8-13(3)18(9-12(17)2)23-14-6-7-15(19)16(20)10-14/h6-11H,5H2,1-4H3/b21-11+
InChIKeyRXMKJTGFSBVWPB-SRZZPIQSSA-N
MW487.18 g/mol
LogP6.07
Rot. Bonds5

About N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 68589913) has the molecular formula C18H20BrIN2O and a molecular weight of 487.18 g/mol. Its IUPAC name is N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID68589913
Molecular FormulaC18H20BrIN2O
Molecular Weight487.18 g/mol
Exact Mass485.98
IUPAC NameN'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(I)c2)cc1C
InChIInChI=1S/C18H20BrIN2O/c1-5-22(4)11-21-17-8-13(3)18(9-12(17)2)23-14-6-7-15(19)16(20)10-14/h6-11H,5H2,1-4H3/b21-11+
InChIKeyRXMKJTGFSBVWPB-SRZZPIQSSA-N
XLogP6.07
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.18
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 68589913) is N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(Br)c(I)c2)cc1C.
What is the InChIKey of N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is RXMKJTGFSBVWPB-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H20BrIN2O/c1-5-22(4)11-21-17-8-13(3)18(9-12(17)2)23-14-6-7-15(19)16(20)10-14/h6-11H,5H2,1-4H3/b21-11+.
What are the key properties of N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 487.18 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-bromo-3-iodophenoxy)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 68589913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).