methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate

C23H23BrN2O3 — CID 22622546

IUPACmethyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C23H23BrN2O3/c1-3-26(22-12-9-18(14-25-22)23(27)28-2)15-19-13-20(24)10-11-21(19)29-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3
InChIKeyXSHZYDSQBCRFED-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.24
Rot. Bonds8

About methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate (PubChem CID 22622546) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
PubChem CID22622546
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Namemethyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
SMILESCCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)OC)cn1
InChIInChI=1S/C23H23BrN2O3/c1-3-26(22-12-9-18(14-25-22)23(27)28-2)15-19-13-20(24)10-11-21(19)29-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3
InChIKeyXSHZYDSQBCRFED-UHFFFAOYSA-N
XLogP5.24
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 11728230
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 22105645
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyridine-3-carboxamide
CID 22105644
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
6-[[5-bromo-2-[(3-methylfuran-2-yl)methoxy]phenyl]methyl-ethylamino]pyridine-3-carboxylic acid
CID 22105580
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
methyl 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoate
CID 22675546
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
methyl 6-[(2-phenylmethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 18791405
ethyl 5-[(5-bromo-2-phenylmethoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazine-2-carboxylate
CID 22105557

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate (CID 22622546) is methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate is CCN(Cc1cc(Br)ccc1OCc1ccccc1)c1ccc(C(=O)OC)cn1.
What is the InChIKey of methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
The InChIKey is XSHZYDSQBCRFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-3-26(22-12-9-18(14-25-22)23(27)28-2)15-19-13-20(24)10-11-21(19)29-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3.
What are the key properties of methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate?
methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 22622546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).