methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate

C27H32N2O3 — CID 69447894

IUPACmethyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H32N2O3/c1-17(2)13-25-23(15-28)26(20-11-9-18(3)10-12-20)24(19(4)29-25)16-32-22-8-6-7-21(14-22)27(30)31-5/h6-12,14,17H,13,15-16,28H2,1-5H3
InChIKeyWPTAVDURMJUESB-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.39
Rot. Bonds8

About methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate

methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate (PubChem CID 69447894) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
PubChem CID69447894
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namemethyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1
InChIInChI=1S/C27H32N2O3/c1-17(2)13-25-23(15-28)26(20-11-9-18(3)10-12-20)24(19(4)29-25)16-32-22-8-6-7-21(14-22)27(30)31-5/h6-12,14,17H,13,15-16,28H2,1-5H3
InChIKeyWPTAVDURMJUESB-UHFFFAOYSA-N
XLogP5.39
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate with MolForge

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Related Compounds

methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
CID 174497374
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096
methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
CID 90664828
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-3-methoxybenzoic acid
CID 69443266
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
CID 68828690
[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
CID 91328858
5-(aminomethyl)-4-(4-methoxyphenyl)-2-methyl-6-(2-methylpropyl)pyridine-3-carboxylic acid
CID 69447085
methyl 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,3-oxazole-4-carboxylate;dihydrochloride
CID 69445298
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
N-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methyl]methanesulfonamide
CID 69444901
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
CID 174497459
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
CID 174512494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate?
The IUPAC name of methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate (CID 69447894) is methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate is COC(=O)c1cccc(OCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate?
The InChIKey is WPTAVDURMJUESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-17(2)13-25-23(15-28)26(20-11-9-18(3)10-12-20)24(19(4)29-25)16-32-22-8-6-7-21(14-22)27(30)31-5/h6-12,14,17H,13,15-16,28H2,1-5H3.
What are the key properties of methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate?
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate has a molecular weight of 432.56 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate is sourced from PubChem (CID 69447894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).