3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide

C31H38N4O — CID 58828221

IUPAC3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(/C(C)=N/c2c(C)cc(C)cc2C)nc(/C(C)=N/c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C31H38N4O/c1-18-12-20(3)30(21(4)13-18)33-24(7)27-16-26(10-11-29(36)32-9)17-28(35-27)25(8)34-31-22(5)14-19(2)15-23(31)6/h12-17H,10-11H2,1-9H3,(H,32,36)/b33-24+,34-25+
InChIKeyYQRMPVZJCLLTQC-WASGUHIUSA-N
MW482.67 g/mol
LogP6.89
Rot. Bonds7

About 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide

3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide (PubChem CID 58828221) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide
PubChem CID58828221
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(/C(C)=N/c2c(C)cc(C)cc2C)nc(/C(C)=N/c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C31H38N4O/c1-18-12-20(3)30(21(4)13-18)33-24(7)27-16-26(10-11-29(36)32-9)17-28(35-27)25(8)34-31-22(5)14-19(2)15-23(31)6/h12-17H,10-11H2,1-9H3,(H,32,36)/b33-24+,34-25+
InChIKeyYQRMPVZJCLLTQC-WASGUHIUSA-N
XLogP6.89
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide?
The IUPAC name of 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide (CID 58828221) is 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide?
The canonical SMILES for 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide is CNC(=O)CCc1cc(/C(C)=N/c2c(C)cc(C)cc2C)nc(/C(C)=N/c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide?
The InChIKey is YQRMPVZJCLLTQC-WASGUHIUSA-N. The full InChI is InChI=1S/C31H38N4O/c1-18-12-20(3)30(21(4)13-18)33-24(7)27-16-26(10-11-29(36)32-9)17-28(35-27)25(8)34-31-22(5)14-19(2)15-23(31)6/h12-17H,10-11H2,1-9H3,(H,32,36)/b33-24+,34-25+.
What are the key properties of 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide?
3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide has a molecular weight of 482.67 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-4-pyridinyl]-N-methylpropanamide is sourced from PubChem (CID 58828221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).