2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile

C30H36N6O2 — CID 156892763

IUPAC2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1.N#CN1CCCC1C=O
InChIInChI=1S/C24H28N4O.C6H8N2O/c1-24(2,3)20-7-9-21(10-8-20)28(4)22(19-6-5-13-26-17-19)23(29)27-16-18-11-14-25-15-12-18;7-5-8-3-1-2-6(8)4-9/h5-15,17,22H,16H2,1-4H3,(H,27,29);4,6H,1-3H2
InChIKeyPNNYERGJMXEJNM-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.40
Rot. Bonds7

About 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile

2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile (PubChem CID 156892763) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
PubChem CID156892763
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1.N#CN1CCCC1C=O
InChIInChI=1S/C24H28N4O.C6H8N2O/c1-24(2,3)20-7-9-21(10-8-20)28(4)22(19-6-5-13-26-17-19)23(29)27-16-18-11-14-25-15-12-18;7-5-8-3-1-2-6(8)4-9/h5-15,17,22H,16H2,1-4H3,(H,27,29);4,6H,1-3H2
InChIKeyPNNYERGJMXEJNM-UHFFFAOYSA-N
XLogP4.40
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894217
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894751
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893144
(2R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)acetamide
CID 156893603
(2R)-N-[2-(azetidin-1-yl)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-cyanopyrrolidine-2-carboxamide
CID 156894702
N-(4-tert-butylphenyl)-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156893435
N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893275
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892786
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile (CID 156892763) is 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccncc1)c1cccnc1.N#CN1CCCC1C=O.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile?
The InChIKey is PNNYERGJMXEJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.C6H8N2O/c1-24(2,3)20-7-9-21(10-8-20)28(4)22(19-6-5-13-26-17-19)23(29)27-16-18-11-14-25-15-12-18;7-5-8-3-1-2-6(8)4-9/h5-15,17,22H,16H2,1-4H3,(H,27,29);4,6H,1-3H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile?
2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile has a molecular weight of 512.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).