2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

C26H33N3O — CID 168791167

IUPAC2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESC#CCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C26H33N3O/c1-5-18-29(23-15-13-21(14-16-23)26(2,3)4)24(20-10-9-17-27-19-20)25(30)28-22-11-7-6-8-12-22/h1,9-10,13-17,19,22,24H,6-8,11-12,18H2,2-4H3,(H,28,30)
InChIKeyMLTXZTVMTRXGBC-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.01
Rot. Bonds6

About 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide

2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 168791167) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID168791167
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESC#CCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C26H33N3O/c1-5-18-29(23-15-13-21(14-16-23)26(2,3)4)24(20-10-9-17-27-19-20)25(30)28-22-11-7-6-8-12-22/h1,9-10,13-17,19,22,24H,6-8,11-12,18H2,2-4H3,(H,28,30)
InChIKeyMLTXZTVMTRXGBC-UHFFFAOYSA-N
XLogP5.01
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
2-(4-tert-butyl-N-(4-cyanopyrimidin-5-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156894432
2-[4-tert-butyl-N-[(1-cyano-4-phenoxypyrrolidin-2-yl)methyl]anilino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 156893181
2-(4-tert-butyl-N-(5-cyano-1,2,4-thiadiazol-3-yl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 166040152
N-(4-tert-butylphenyl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 156907379
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524
(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
3-amino-N'-(4-tert-butylphenyl)-N'-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-hydrazinylbut-2-enediamide
CID 156892617
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
CID 156893109
(3S,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3,4-dihydroxypyrrolidine-2-carboxamide
CID 166040324
2-(4-tert-butyl-N-methylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide;2-formyl-3-hydroxyazetidine-1-carbonitrile
CID 156894115

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 168791167) is 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is C#CCN(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.
What is the InChIKey of 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is MLTXZTVMTRXGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-5-18-29(23-15-13-21(14-16-23)26(2,3)4)24(20-10-9-17-27-19-20)25(30)28-22-11-7-6-8-12-22/h1,9-10,13-17,19,22,24H,6-8,11-12,18H2,2-4H3,(H,28,30).
What are the key properties of 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 403.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-prop-2-ynylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 168791167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).