2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide

C20H35N3OSe — CID 139264819

IUPAC2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide
SMILESCC1C=C(C(=O)NCCC[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C20H35N3OSe/c1-14-13-15(19(4,5)22-14)17(24)21-11-8-12-25-16-9-10-18(2,3)23-20(16,6)7/h9-10,13-14,16,22-23H,8,11-12H2,1-7H3,(H,21,24)
InChIKeyDVZGJZVXKMRGCG-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.82
Rot. Bonds6

About 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide

2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide (PubChem CID 139264819) has the molecular formula C20H35N3OSe and a molecular weight of 412.48 g/mol. Its IUPAC name is 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide.

Molecular Properties

Compound Name2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide
PubChem CID139264819
Molecular FormulaC20H35N3OSe
Molecular Weight412.48 g/mol
Exact Mass413.19
IUPAC Name2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide
SMILESCC1C=C(C(=O)NCCC[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C20H35N3OSe/c1-14-13-15(19(4,5)22-14)17(24)21-11-8-12-25-16-9-10-18(2,3)23-20(16,6)7/h9-10,13-14,16,22-23H,8,11-12H2,1-7H3,(H,21,24)
InChIKeyDVZGJZVXKMRGCG-UHFFFAOYSA-N
XLogP2.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide?
The IUPAC name of 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide (CID 139264819) is 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide.
What is the SMILES notation for 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide?
The canonical SMILES for 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide is CC1C=C(C(=O)NCCC[Se]C2C=CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide?
The InChIKey is DVZGJZVXKMRGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3OSe/c1-14-13-15(19(4,5)22-14)17(24)21-11-8-12-25-16-9-10-18(2,3)23-20(16,6)7/h9-10,13-14,16,22-23H,8,11-12H2,1-7H3,(H,21,24).
What are the key properties of 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide?
2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide has a molecular weight of 412.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-N-[3-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-3-yl)selanyl]propyl]-1,2-dihydropyrrole-4-carboxamide is sourced from PubChem (CID 139264819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).