N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide

C20H32N2O2 — CID 101340281

IUPACN-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide
SMILESC=CCN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-8-13-22(19(5,6)7)17(23)16-12-14-21(15-16)18(24)20(9-2,10-3)11-4/h8,12,14-15H,1,9-11,13H2,2-7H3
InChIKeyPOWTTXJIRASRRM-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.77
Rot. Bonds7

About N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide

N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide (PubChem CID 101340281) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide
PubChem CID101340281
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC NameN-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide
SMILESC=CCN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-8-13-22(19(5,6)7)17(23)16-12-14-21(15-16)18(24)20(9-2,10-3)11-4/h8,12,14-15H,1,9-11,13H2,2-7H3
InChIKeyPOWTTXJIRASRRM-UHFFFAOYSA-N
XLogP4.77
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.77
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-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide (CID 101340281) is N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide is C=CCN(C(=O)c1ccn(C(=O)C(CC)(CC)CC)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide?
The InChIKey is POWTTXJIRASRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-8-13-22(19(5,6)7)17(23)16-12-14-21(15-16)18(24)20(9-2,10-3)11-4/h8,12,14-15H,1,9-11,13H2,2-7H3.
What are the key properties of N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide?
N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide has a molecular weight of 332.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2,2-diethylbutanoyl)-N-prop-2-enylpyrrole-3-carboxamide is sourced from PubChem (CID 101340281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).