N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide

C21H34N2O2 — CID 101340282

IUPACN-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide
SMILESC/C=C/CN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-8-12-14-23(20(5,6)7)18(24)17-13-15-22(16-17)19(25)21(9-2,10-3)11-4/h8,12-13,15-16H,9-11,14H2,1-7H3/b12-8+
InChIKeySEPISWKWRNHXOY-XYOKQWHBSA-N
MW346.52 g/mol
LogP5.16
Rot. Bonds7

About N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide

N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide (PubChem CID 101340282) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide
PubChem CID101340282
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC NameN-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide
SMILESC/C=C/CN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-8-12-14-23(20(5,6)7)18(24)17-13-15-22(16-17)19(25)21(9-2,10-3)11-4/h8,12-13,15-16H,9-11,14H2,1-7H3/b12-8+
InChIKeySEPISWKWRNHXOY-XYOKQWHBSA-N
XLogP5.16
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide (CID 101340282) is N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide is C/C=C/CN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C.
What is the InChIKey of N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide?
The InChIKey is SEPISWKWRNHXOY-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-8-12-14-23(20(5,6)7)18(24)17-13-15-22(16-17)19(25)21(9-2,10-3)11-4/h8,12-13,15-16H,9-11,14H2,1-7H3/b12-8+.
What are the key properties of N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide?
N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide has a molecular weight of 346.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-N-tert-butyl-1-(2,2-diethylbutanoyl)pyrrole-3-carboxamide is sourced from PubChem (CID 101340282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).