2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile

C29H39N5O3 — CID 156894115

IUPAC2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.N#CN1CC(O)C1C=O
InChIInChI=1S/C24H33N3O.C5H6N2O2/c1-24(2,3)19-12-14-21(15-13-19)27(4)22(18-9-8-16-25-17-18)23(28)26-20-10-6-5-7-11-20;6-3-7-1-5(9)4(7)2-8/h8-9,12-17,20,22H,5-7,10-11H2,1-4H3,(H,26,28);2,4-5,9H,1H2
InChIKeyQRVQRQUOXOZOLM-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.72
Rot. Bonds6

About 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile

2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile (PubChem CID 156894115) 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-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
PubChem CID156894115
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.N#CN1CC(O)C1C=O
InChIInChI=1S/C24H33N3O.C5H6N2O2/c1-24(2,3)19-12-14-21(15-13-19)27(4)22(18-9-8-16-25-17-18)23(28)26-20-10-6-5-7-11-20;6-3-7-1-5(9)4(7)2-8/h8-9,12-17,20,22H,5-7,10-11H2,1-4H3,(H,26,28);2,4-5,9H,1H2
InChIKeyQRVQRQUOXOZOLM-UHFFFAOYSA-N
XLogP3.72
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
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,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
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-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156894432
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-(5-cyano-1,2,4-thiadiazol-3-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 166040152
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-(difluoromethoxy)pyrrolidine-2-carboxamide
CID 166040174

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile (CID 156894115) is 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.N#CN1CC(O)C1C=O.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile?
The InChIKey is QRVQRQUOXOZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O.C5H6N2O2/c1-24(2,3)19-12-14-21(15-13-19)27(4)22(18-9-8-16-25-17-18)23(28)26-20-10-6-5-7-11-20;6-3-7-1-5(9)4(7)2-8/h8-9,12-17,20,22H,5-7,10-11H2,1-4H3,(H,26,28);2,4-5,9H,1H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile?
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile has a molecular weight of 505.66 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile is sourced from PubChem (CID 156894115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).