2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde

C30H41N5O3 — CID 156892886

IUPAC2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cnccc1C#N.O=CC1CC(O)CN1
InChIInChI=1S/C25H32N4O.C5H9NO2/c1-25(2,3)19-10-12-21(13-11-19)29(4)23(22-17-27-15-14-18(22)16-26)24(30)28-20-8-6-5-7-9-20;7-3-4-1-5(8)2-6-4/h10-15,17,20,23H,5-9H2,1-4H3,(H,28,30);3-6,8H,1-2H2
InChIKeyAPHLPDXYMPFAOR-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.79
Rot. Bonds6

About 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde

2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde (PubChem CID 156892886) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
PubChem CID156892886
Molecular FormulaC30H41N5O3
Molecular Weight519.69 g/mol
Exact Mass519.32
IUPAC Name2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cnccc1C#N.O=CC1CC(O)CN1
InChIInChI=1S/C25H32N4O.C5H9NO2/c1-25(2,3)19-10-12-21(13-11-19)29(4)23(22-17-27-15-14-18(22)16-26)24(30)28-20-8-6-5-7-9-20;7-3-4-1-5(8)2-6-4/h10-15,17,20,23H,5-9H2,1-4H3,(H,28,30);3-6,8H,1-2H2
InChIKeyAPHLPDXYMPFAOR-UHFFFAOYSA-N
XLogP3.79
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-N-methylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893633
N-(4-tert-butylphenyl)-N-[1-(4-cyano-3-pyridinyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156892921
(2R,4R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)-3-pyridinyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040212
N-cyclohexyl-2-[methyl-(3-methyl-1H-indol-6-yl)amino]-2-pyridin-3-ylacetamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156893615
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115
N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893121
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;pyrrolidine-2-carbaldehyde
CID 156892717
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156894299
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-(5-fluoro-3-pyridinyl)acetamide
CID 156892550
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-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156894432

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde (CID 156892886) is 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde is CN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cnccc1C#N.O=CC1CC(O)CN1.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
The InChIKey is APHLPDXYMPFAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C5H9NO2/c1-25(2,3)19-10-12-21(13-11-19)29(4)23(22-17-27-15-14-18(22)16-26)24(30)28-20-8-6-5-7-9-20;7-3-4-1-5(8)2-6-4/h10-15,17,20,23H,5-9H2,1-4H3,(H,28,30);3-6,8H,1-2H2.
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde?
2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde has a molecular weight of 519.69 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-2-(4-cyano-3-pyridinyl)-N-cyclohexylacetamide;4-hydroxypyrrolidine-2-carbaldehyde is sourced from PubChem (CID 156892886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).