methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate

C17H24BrFN2O2 — CID 58438157

IUPACmethyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(CN(C)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-21(14-7-8-15(18)16(19)9-14)11-12-3-5-13(6-4-12)20-10-17(22)23-2/h7-9,12-13,20H,3-6,10-11H2,1-2H3
InChIKeyLANHGJQXLBWPDQ-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate

methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate (PubChem CID 58438157) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate
PubChem CID58438157
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Namemethyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(CN(C)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C17H24BrFN2O2/c1-21(14-7-8-15(18)16(19)9-14)11-12-3-5-13(6-4-12)20-10-17(22)23-2/h7-9,12-13,20H,3-6,10-11H2,1-2H3
InChIKeyLANHGJQXLBWPDQ-UHFFFAOYSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate (CID 58438157) is methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate is COC(=O)CNC1CCC(CN(C)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate?
The InChIKey is LANHGJQXLBWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-21(14-7-8-15(18)16(19)9-14)11-12-3-5-13(6-4-12)20-10-17(22)23-2/h7-9,12-13,20H,3-6,10-11H2,1-2H3.
What are the key properties of methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate?
methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate has a molecular weight of 387.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-bromo-3-fluoro-N-methylanilino)methyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 58438157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).