(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile

C29H41N5O2 — CID 156893205

IUPAC(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile
SMILESC=N/C=C(\C=C/C)C(C(=O)N1CCCC1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CCC[C@@H]1C=O
InChIInChI=1S/C23H33N3O.C6H8N2O/c1-7-10-18(17-24-5)21(22(27)26-15-8-9-16-26)25(6)20-13-11-19(12-14-20)23(2,3)4;7-5-8-3-1-2-6(8)4-9/h7,10-14,17,21H,5,8-9,15-16H2,1-4,6H3;4,6H,1-3H2/b10-7-,18-17+;/t;6-/m.1/s1
InChIKeyNPQHSJQASZRQSJ-IIMZMOPTSA-N
MW491.68 g/mol
LogP4.70
Rot. Bonds7

About (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile

(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile (PubChem CID 156893205) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile
PubChem CID156893205
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile
SMILESC=N/C=C(\C=C/C)C(C(=O)N1CCCC1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CCC[C@@H]1C=O
InChIInChI=1S/C23H33N3O.C6H8N2O/c1-7-10-18(17-24-5)21(22(27)26-15-8-9-16-26)25(6)20-13-11-19(12-14-20)23(2,3)4;7-5-8-3-1-2-6(8)4-9/h7,10-14,17,21H,5,8-9,15-16H2,1-4,6H3;4,6H,1-3H2/b10-7-,18-17+;/t;6-/m.1/s1
InChIKeyNPQHSJQASZRQSJ-IIMZMOPTSA-N
XLogP4.70
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile?
The IUPAC name of (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) is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile.
What is the SMILES notation for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile?
The canonical SMILES for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile is C=N/C=C(\C=C/C)C(C(=O)N1CCCC1)N(C)c1ccc(C(C)(C)C)cc1.N#CN1CCC[C@@H]1C=O.
What is the InChIKey of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile?
The InChIKey is NPQHSJQASZRQSJ-IIMZMOPTSA-N. The full InChI is InChI=1S/C23H33N3O.C6H8N2O/c1-7-10-18(17-24-5)21(22(27)26-15-8-9-16-26)25(6)20-13-11-19(12-14-20)23(2,3)4;7-5-8-3-1-2-6(8)4-9/h7,10-14,17,21H,5,8-9,15-16H2,1-4,6H3;4,6H,1-3H2/b10-7-,18-17+;/t;6-/m.1/s1.
What are the key properties of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile?
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile has a molecular weight of 491.68 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-3-[(methylideneamino)methylidene]-1-pyrrolidin-1-ylhex-4-en-1-one;(2R)-2-formylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).