(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde

C27H40N4O3 — CID 156894299

IUPAC(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESC=N/C=C(\C=C/C)C(C(=O)NC1CC1)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(O)CN1
InChIInChI=1S/C22H31N3O.C5H9NO2/c1-7-8-16(15-23-5)20(21(26)24-18-11-12-18)25(6)19-13-9-17(10-14-19)22(2,3)4;7-3-4-1-5(8)2-6-4/h7-10,13-15,18,20H,5,11-12H2,1-4,6H3,(H,24,26);3-6,8H,1-2H2/b8-7-,16-15+;
InChIKeyITMHUXHHGBLOHI-MEWFARHVSA-N
MW468.64 g/mol
LogP3.14
Rot. Bonds8

About (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde

(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde (PubChem CID 156894299) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
PubChem CID156894299
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde
SMILESC=N/C=C(\C=C/C)C(C(=O)NC1CC1)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(O)CN1
InChIInChI=1S/C22H31N3O.C5H9NO2/c1-7-8-16(15-23-5)20(21(26)24-18-11-12-18)25(6)19-13-9-17(10-14-19)22(2,3)4;7-3-4-1-5(8)2-6-4/h7-10,13-15,18,20H,5,11-12H2,1-4,6H3,(H,24,26);3-6,8H,1-2H2/b8-7-,16-15+;
InChIKeyITMHUXHHGBLOHI-MEWFARHVSA-N
XLogP3.14
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde?
The IUPAC name of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde (CID 156894299) is (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde.
What is the SMILES notation for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde?
The canonical SMILES for (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde is C=N/C=C(\C=C/C)C(C(=O)NC1CC1)N(C)c1ccc(C(C)(C)C)cc1.O=CC1CC(O)CN1.
What is the InChIKey of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde?
The InChIKey is ITMHUXHHGBLOHI-MEWFARHVSA-N. The full InChI is InChI=1S/C22H31N3O.C5H9NO2/c1-7-8-16(15-23-5)20(21(26)24-18-11-12-18)25(6)19-13-9-17(10-14-19)22(2,3)4;7-3-4-1-5(8)2-6-4/h7-10,13-15,18,20H,5,11-12H2,1-4,6H3,(H,24,26);3-6,8H,1-2H2/b8-7-,16-15+;.
What are the key properties of (Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde?
(Z,3E)-2-(4-tert-butyl-N-methylanilino)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde has a molecular weight of 468.64 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 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)-N-cyclopropyl-3-[(methylideneamino)methylidene]hex-4-enamide;4-hydroxypyrrolidine-2-carbaldehyde is sourced from PubChem (CID 156894299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).