3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C25H25N3O3 — CID 58188268

IUPAC3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCOCCOc1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2C#N)c1
InChIInChI=1S/C25H25N3O3/c1-17-4-7-24(22(10-17)14-26)20-11-21(13-23(12-20)31-9-8-30-3)25(29)28-16-19-6-5-18(2)27-15-19/h4-7,10-13,15H,8-9,16H2,1-3H3,(H,28,29)
InChIKeyTYEYQGGUSZUZEM-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.19
Rot. Bonds8

About 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 58188268) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID58188268
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCOCCOc1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2C#N)c1
InChIInChI=1S/C25H25N3O3/c1-17-4-7-24(22(10-17)14-26)20-11-21(13-23(12-20)31-9-8-30-3)25(29)28-16-19-6-5-18(2)27-15-19/h4-7,10-13,15H,8-9,16H2,1-3H3,(H,28,29)
InChIKeyTYEYQGGUSZUZEM-UHFFFAOYSA-N
XLogP4.19
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 58188268) is 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is COCCOc1cc(C(=O)NCc2ccc(C)nc2)cc(-c2ccc(C)cc2C#N)c1.
What is the InChIKey of 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is TYEYQGGUSZUZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-17-4-7-24(22(10-17)14-26)20-11-21(13-23(12-20)31-9-8-30-3)25(29)28-16-19-6-5-18(2)27-15-19/h4-7,10-13,15H,8-9,16H2,1-3H3,(H,28,29).
What are the key properties of 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 415.49 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-4-methylphenyl)-5-(2-methoxyethoxy)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58188268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).