(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

C31H40N6O3 — CID 156892786

IUPAC(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESC=N/C=C(\C=C/C)C(C(=O)NCc1cccnc1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C25H32N4O.C6H8N2O2/c1-7-9-20(18-26-5)23(24(30)28-17-19-10-8-15-27-16-19)29(6)22-13-11-21(12-14-22)25(2,3)4;7-4-8-2-6(10)1-5(8)3-9/h7-16,18,23H,5,17H2,1-4,6H3,(H,28,30);3,5-6,10H,1-2H2/b9-7-,20-18+;
InChIKeyXZUJZBFNWURFRT-VAHZUEKESA-N
MW544.70 g/mol
LogP3.76
Rot. Bonds9

About (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile

(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile (PubChem CID 156892786) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
PubChem CID156892786
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
SMILESC=N/C=C(\C=C/C)C(C(=O)NCc1cccnc1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CC(O)CC1C=O
InChIInChI=1S/C25H32N4O.C6H8N2O2/c1-7-9-20(18-26-5)23(24(30)28-17-19-10-8-15-27-16-19)29(6)22-13-11-21(12-14-22)25(2,3)4;7-4-8-2-6(10)1-5(8)3-9/h7-16,18,23H,5,17H2,1-4,6H3,(H,28,30);3,5-6,10H,1-2H2/b9-7-,20-18+;
InChIKeyXZUJZBFNWURFRT-VAHZUEKESA-N
XLogP3.76
TPSA121.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile
CID 156893205
2-(4-tert-butyl-N-methylanilino)-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide;2-formylpyrrolidine-1-carbonitrile
CID 156892763
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
CID 156894299
(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-(4,4-difluorocyclohexyl)-2-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892529
2-(4-tert-butyl-N-methylanilino)-N-(oxan-4-yl)-2-pyridin-3-ylacetamide;2-formylpyrrolidine-1-carbonitrile
CID 156893133
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-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893275
N-cyclohexyl-2-(4-cyclopropyl-3-fluoro-N-methylanilino)-2-pyridin-3-ylacetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156892625
N-cyclohexyl-2-(N-methylanilino)-2-[4-(trifluoromethyl)-3-pyridinyl]acetamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile
CID 156893121
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040424

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The IUPAC name of (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) is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile.
What is the SMILES notation for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The canonical SMILES for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is C=N/C=C(\C=C/C)C(C(=O)NCc1cccnc1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CC(O)CC1C=O.
What is the InChIKey of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
The InChIKey is XZUJZBFNWURFRT-VAHZUEKESA-N. The full InChI is InChI=1S/C25H32N4O.C6H8N2O2/c1-7-9-20(18-26-5)23(24(30)28-17-19-10-8-15-27-16-19)29(6)22-13-11-21(12-14-22)25(2,3)4;7-4-8-2-6(10)1-5(8)3-9/h7-16,18,23H,5,17H2,1-4,6H3,(H,28,30);3,5-6,10H,1-2H2/b9-7-,20-18+;.
What are the key properties of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile?
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile has a molecular weight of 544.70 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-N-(pyridin-3-ylmethyl)hex-4-enamide;2-formyl-4-hydroxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 156892786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).