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

C23H29N3O2 — CID 68919105

IUPAC[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C23H29N3O2/c1-6-19-17(11-12-24)21(16-9-7-15(2)8-10-16)18(14-25-22(27)28)20(26-19)13-23(3,4)5/h7-10,25H,6,11,13-14H2,1-5H3,(H,27,28)
InChIKeyDLGZDIUTJANHCR-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.04
Rot. Bonds6

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

[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (PubChem CID 68919105) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
PubChem CID68919105
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
SMILESCCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N
InChIInChI=1S/C23H29N3O2/c1-6-19-17(11-12-24)21(16-9-7-15(2)8-10-16)18(14-25-22(27)28)20(26-19)13-23(3,4)5/h7-10,25H,6,11,13-14H2,1-5H3,(H,27,28)
InChIKeyDLGZDIUTJANHCR-UHFFFAOYSA-N
XLogP5.04
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid (CID 68919105) is [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is CCc1nc(CC(C)(C)C)c(CNC(=O)O)c(-c2ccc(C)cc2)c1CC#N.
What is the InChIKey of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
The InChIKey is DLGZDIUTJANHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-6-19-17(11-12-24)21(16-9-7-15(2)8-10-16)18(14-25-22(27)28)20(26-19)13-23(3,4)5/h7-10,25H,6,11,13-14H2,1-5H3,(H,27,28).
What are the key properties of [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid?
[5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid has a molecular weight of 379.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68919105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).