4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide

C19H23N3O2 — CID 3741352

IUPAC4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)15-8-6-13(7-9-15)17(23)14-10-16(20-11-14)18(24)21-12-22(4)5/h6-12,20H,1-5H3/b21-12+
InChIKeyJMXVXXYHXWIOOS-CIAFOILYSA-N
MW325.41 g/mol
LogP3.27
Rot. Bonds4

About 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide

4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide (PubChem CID 3741352) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
PubChem CID3741352
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)15-8-6-13(7-9-15)17(23)14-10-16(20-11-14)18(24)21-12-22(4)5/h6-12,20H,1-5H3/b21-12+
InChIKeyJMXVXXYHXWIOOS-CIAFOILYSA-N
XLogP3.27
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide (CID 3741352) is 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide is CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The InChIKey is JMXVXXYHXWIOOS-CIAFOILYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2,3)15-8-6-13(7-9-15)17(23)14-10-16(20-11-14)18(24)21-12-22(4)5/h6-12,20H,1-5H3/b21-12+.
What are the key properties of 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3741352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).