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

C29H39N5O3 — CID 156893133

IUPAC2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1.N#CN1CCCC1C=O
InChIInChI=1S/C23H31N3O2.C6H8N2O/c1-23(2,3)18-7-9-20(10-8-18)26(4)21(17-6-5-13-24-16-17)22(27)25-19-11-14-28-15-12-19;7-5-8-3-1-2-6(8)4-9/h5-10,13,16,19,21H,11-12,14-15H2,1-4H3,(H,25,27);4,6H,1-3H2
InChIKeyYIINCYOCCHRDQD-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.98
Rot. Bonds6

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

2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile (PubChem CID 156893133) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
PubChem CID156893133
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1.N#CN1CCCC1C=O
InChIInChI=1S/C23H31N3O2.C6H8N2O/c1-23(2,3)18-7-9-20(10-8-18)26(4)21(17-6-5-13-24-16-17)22(27)25-19-11-14-28-15-12-19;7-5-8-3-1-2-6(8)4-9/h5-10,13,16,19,21H,11-12,14-15H2,1-4H3,(H,25,27);4,6H,1-3H2
InChIKeyYIINCYOCCHRDQD-UHFFFAOYSA-N
XLogP3.98
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.98
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)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156892763
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893144
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
N-(4-tert-butylphenyl)-1-cyano-N-(2-morpholin-4-yl-2-oxo-1-pyridin-3-ylethyl)pyrrolidine-2-carboxamide
CID 156894097
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
(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)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[3-(dimethylamino)propylamino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156894752
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-fluoropyrrolidine-2-carboxamide
CID 166799377
N-(4-tert-butylphenyl)-1,4-dicyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 156893518

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile (CID 156893133) is 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1.N#CN1CCCC1C=O.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile?
The InChIKey is YIINCYOCCHRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.C6H8N2O/c1-23(2,3)18-7-9-20(10-8-18)26(4)21(17-6-5-13-24-16-17)22(27)25-19-11-14-28-15-12-19;7-5-8-3-1-2-6(8)4-9/h5-10,13,16,19,21H,11-12,14-15H2,1-4H3,(H,25,27);4,6H,1-3H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile?
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile has a molecular weight of 505.66 g/mol, XLogP of 3.98, 6 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)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).