methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate

C18H21BrN2O3 — CID 133420288

IUPACmethyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate
SMILESCCC(O)(CNc1ccc(C(=O)OC)c(C)n1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O3/c1-4-18(23,13-5-7-14(19)8-6-13)11-20-16-10-9-15(12(2)21-16)17(22)24-3/h5-10,23H,4,11H2,1-3H3,(H,20,21)
InChIKeyXPTSFQWEDARESX-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.65
Rot. Bonds6

About methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate

methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate (PubChem CID 133420288) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate
PubChem CID133420288
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Namemethyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate
SMILESCCC(O)(CNc1ccc(C(=O)OC)c(C)n1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O3/c1-4-18(23,13-5-7-14(19)8-6-13)11-20-16-10-9-15(12(2)21-16)17(22)24-3/h5-10,23H,4,11H2,1-3H3,(H,20,21)
InChIKeyXPTSFQWEDARESX-UHFFFAOYSA-N
XLogP3.65
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-1-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-2-ol
CID 133420290
methyl 2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 103879996
2-(4-bromophenyl)-1-(methylamino)butan-2-ol
CID 62773006
methyl 6-[(3-ethyl-2-hydroxypentyl)amino]-2-methylpyridine-3-carboxylate
CID 103880124
methyl 6-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-methylpyridine-3-carboxylate
CID 106097210
N-[2-(4-bromophenyl)-2-hydroxybutyl]methanesulfonamide
CID 71969760
methyl 6-(3,3-dimethylbutan-2-ylamino)-2-methylpyridine-3-carboxylate
CID 113457844
N-[2-(4-bromophenyl)-2-hydroxybutyl]ethanesulfonamide
CID 71969759
3-[(5-bromo-6-methyl-2-pyridinyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061079
methyl 2-methyl-6-[2-(2-methylpyrazol-3-yl)ethylamino]pyridine-3-carboxylate
CID 104695958
methyl 2-methyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-3-carboxylate
CID 103847119
N'-(5-bromo-6-methyl-2-pyridinyl)-2,2-diethylpropane-1,3-diamine
CID 114164178

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate (CID 133420288) is methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate is CCC(O)(CNc1ccc(C(=O)OC)c(C)n1)c1ccc(Br)cc1.
What is the InChIKey of methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate?
The InChIKey is XPTSFQWEDARESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-4-18(23,13-5-7-14(19)8-6-13)11-20-16-10-9-15(12(2)21-16)17(22)24-3/h5-10,23H,4,11H2,1-3H3,(H,20,21).
What are the key properties of methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate?
methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-bromophenyl)-2-hydroxybutyl]amino]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 133420288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).