1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile

C14H23N3O — CID 18772245

IUPAC1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCCC(CC)(CC)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C14H23N3O/c1-4-14(5-2,6-3)12(16)13(18)17-9-7-8-11(17)10-15/h7-8,11-12H,4-6,9,16H2,1-3H3
InChIKeyUALCIUBRGSNORV-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.82
Rot. Bonds5

About 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile

1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772245) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772245
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile
SMILESCCC(CC)(CC)C(N)C(=O)N1CC=CC1C#N
InChIInChI=1S/C14H23N3O/c1-4-14(5-2,6-3)12(16)13(18)17-9-7-8-11(17)10-15/h7-8,11-12H,4-6,9,16H2,1-3H3
InChIKeyUALCIUBRGSNORV-UHFFFAOYSA-N
XLogP1.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile (CID 18772245) is 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile is CCC(CC)(CC)C(N)C(=O)N1CC=CC1C#N.
What is the InChIKey of 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is UALCIUBRGSNORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-14(5-2,6-3)12(16)13(18)17-9-7-8-11(17)10-15/h7-8,11-12H,4-6,9,16H2,1-3H3.
What are the key properties of 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile?
1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-diethylpentanoyl)-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).