[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate

C25H34N2O4 — CID 69367709

IUPAC[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H34N2O4/c1-15(2)13-21-20(14-26-24(29)31-25(6,7)8)22(19-11-9-16(3)10-12-19)23(17(4)27-21)30-18(5)28/h9-12,15H,13-14H2,1-8H3,(H,26,29)
InChIKeyMBNGTCUGRRMTNY-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.51
Rot. Bonds6

About [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate

[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate (PubChem CID 69367709) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
PubChem CID69367709
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H34N2O4/c1-15(2)13-21-20(14-26-24(29)31-25(6,7)8)22(19-11-9-16(3)10-12-19)23(17(4)27-21)30-18(5)28/h9-12,15H,13-14H2,1-8H3,(H,26,29)
InChIKeyMBNGTCUGRRMTNY-UHFFFAOYSA-N
XLogP5.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate (CID 69367709) is [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate is CC(=O)Oc1c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c1-c1ccc(C)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate?
The InChIKey is MBNGTCUGRRMTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-15(2)13-21-20(14-26-24(29)31-25(6,7)8)22(19-11-9-16(3)10-12-19)23(17(4)27-21)30-18(5)28/h9-12,15H,13-14H2,1-8H3,(H,26,29).
What are the key properties of [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate?
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate has a molecular weight of 426.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate is sourced from PubChem (CID 69367709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).