2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol

C21H27NO — CID 3061931

IUPAC2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol
SMILESCCCC/N=C(\c1ccc(C)cc1C)c1cc(C)cc(C)c1O
InChIInChI=1S/C21H27NO/c1-6-7-10-22-20(18-9-8-14(2)11-16(18)4)19-13-15(3)12-17(5)21(19)23/h8-9,11-13,23H,6-7,10H2,1-5H3/b22-20+
InChIKeyXEGUWELLCJNFNN-LSDHQDQOSA-N
MW309.45 g/mol
LogP5.26
Rot. Bonds5

About 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol

2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol (PubChem CID 3061931) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol
PubChem CID3061931
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol
SMILESCCCC/N=C(\c1ccc(C)cc1C)c1cc(C)cc(C)c1O
InChIInChI=1S/C21H27NO/c1-6-7-10-22-20(18-9-8-14(2)11-16(18)4)19-13-15(3)12-17(5)21(19)23/h8-9,11-13,23H,6-7,10H2,1-5H3/b22-20+
InChIKeyXEGUWELLCJNFNN-LSDHQDQOSA-N
XLogP5.26
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol?
The IUPAC name of 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol (CID 3061931) is 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol is CCCC/N=C(\c1ccc(C)cc1C)c1cc(C)cc(C)c1O.
What is the InChIKey of 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol?
The InChIKey is XEGUWELLCJNFNN-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H27NO/c1-6-7-10-22-20(18-9-8-14(2)11-16(18)4)19-13-15(3)12-17(5)21(19)23/h8-9,11-13,23H,6-7,10H2,1-5H3/b22-20+.
What are the key properties of 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol?
2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol has a molecular weight of 309.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-butyl-C-(2,4-dimethylphenyl)carbonimidoyl]-4,6-dimethylphenol is sourced from PubChem (CID 3061931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).