N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C19H23BrF2N4O — CID 118034869

IUPACN'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N(C)Cc2ccc(OC(F)F)cc2)nc1C
InChIInChI=1S/C19H23BrF2N4O/c1-5-25(3)12-23-17-10-16(20)18(24-13(17)2)26(4)11-14-6-8-15(9-7-14)27-19(21)22/h6-10,12,19H,5,11H2,1-4H3/b23-12+
InChIKeyMSSLGUMJQSZEII-FSJBWODESA-N
MW441.32 g/mol
LogP5.00
Rot. Bonds8

About N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 118034869) has the molecular formula C19H23BrF2N4O and a molecular weight of 441.32 g/mol. Its IUPAC name is N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID118034869
Molecular FormulaC19H23BrF2N4O
Molecular Weight441.32 g/mol
Exact Mass440.10
IUPAC NameN'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(Br)c(N(C)Cc2ccc(OC(F)F)cc2)nc1C
InChIInChI=1S/C19H23BrF2N4O/c1-5-25(3)12-23-17-10-16(20)18(24-13(17)2)26(4)11-14-6-8-15(9-7-14)27-19(21)22/h6-10,12,19H,5,11H2,1-4H3/b23-12+
InChIKeyMSSLGUMJQSZEII-FSJBWODESA-N
XLogP5.00
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.00
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-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 118034869) is N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(Br)c(N(C)Cc2ccc(OC(F)F)cc2)nc1C.
What is the InChIKey of N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is MSSLGUMJQSZEII-FSJBWODESA-N. The full InChI is InChI=1S/C19H23BrF2N4O/c1-5-25(3)12-23-17-10-16(20)18(24-13(17)2)26(4)11-14-6-8-15(9-7-14)27-19(21)22/h6-10,12,19H,5,11H2,1-4H3/b23-12+.
What are the key properties of N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 441.32 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-bromo-6-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-methyl-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 118034869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).