2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide

C18H23N3O2 — CID 137095239

IUPAC2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
SMILESCc1ccc(C(C)(C)C)c(OCC(=O)NN=Cc2ccc[nH]2)c1
InChIInChI=1S/C18H23N3O2/c1-13-7-8-15(18(2,3)4)16(10-13)23-12-17(22)21-20-11-14-6-5-9-19-14/h5-11,19H,12H2,1-4H3,(H,21,22)
InChIKeyQQUSWIQWCJHFMI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.15
Rot. Bonds5

About 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide

2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide (PubChem CID 137095239) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide.

Molecular Properties

Compound Name2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
PubChem CID137095239
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
SMILESCc1ccc(C(C)(C)C)c(OCC(=O)NN=Cc2ccc[nH]2)c1
InChIInChI=1S/C18H23N3O2/c1-13-7-8-15(18(2,3)4)16(10-13)23-12-17(22)21-20-11-14-6-5-9-19-14/h5-11,19H,12H2,1-4H3,(H,21,22)
InChIKeyQQUSWIQWCJHFMI-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 922208
2-(2-tert-butyl-5-methylphenoxy)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 19165103
2-(2,6-dimethylphenoxy)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 136661504
2-(2,6-dimethylphenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135588975
2-(2,4-dibromophenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135560401
2-(4-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 914097
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
N-(1H-pyrrol-2-ylmethylideneamino)-2-(2,4,6-trichlorophenoxy)acetamide
CID 137139966
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
CID 135999136
2-(2-tert-butyl-5-methylphenoxy)-N-(2-ethylphenyl)acetamide
CID 19168145
2-(2-tert-butyl-5-methylphenoxy)-N-(2-chlorophenyl)acetamide
CID 725942
2-(2-tert-butyl-5-methylphenoxy)-N-(4-fluorophenyl)acetamide
CID 675188

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide?
The IUPAC name of 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide (CID 137095239) is 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide.
What is the SMILES notation for 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide?
The canonical SMILES for 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide is Cc1ccc(C(C)(C)C)c(OCC(=O)NN=Cc2ccc[nH]2)c1.
What is the InChIKey of 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide?
The InChIKey is QQUSWIQWCJHFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-7-8-15(18(2,3)4)16(10-13)23-12-17(22)21-20-11-14-6-5-9-19-14/h5-11,19H,12H2,1-4H3,(H,21,22).
What are the key properties of 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide?
2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide has a molecular weight of 313.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-5-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide is sourced from PubChem (CID 137095239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).