[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

C22H27N3O2 — CID 68921153

IUPAC[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C22H27N3O2/c1-5-19-17(10-11-23)21(16-8-6-15(4)7-9-16)18(13-24-22(26)27)20(25-19)12-14(2)3/h6-9,14,24H,5,10,12-13H2,1-4H3,(H,26,27)
InChIKeyGDLHUVJURDZSEW-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.65
Rot. Bonds7

About [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid

[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68921153) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68921153
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C22H27N3O2/c1-5-19-17(10-11-23)21(16-8-6-15(4)7-9-16)18(13-24-22(26)27)20(25-19)12-14(2)3/h6-9,14,24H,5,10,12-13H2,1-4H3,(H,26,27)
InChIKeyGDLHUVJURDZSEW-UHFFFAOYSA-N
XLogP4.65
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid (CID 68921153) is [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is CCc1nc(CC(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N.
What is the InChIKey of [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is GDLHUVJURDZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-5-19-17(10-11-23)21(16-8-6-15(4)7-9-16)18(13-24-22(26)27)20(25-19)12-14(2)3/h6-9,14,24H,5,10,12-13H2,1-4H3,(H,26,27).
What are the key properties of [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid?
[5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 365.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-6-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68921153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).