3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide

C19H24N4O3 — CID 174197871

IUPAC3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide
SMILESC=C(Oc1ccncc1)C(C)=N/C(=C\C)NC(=O)N1CCC(C)(C)C1=O
InChIInChI=1S/C19H24N4O3/c1-6-16(22-18(25)23-12-9-19(4,5)17(23)24)21-13(2)14(3)26-15-7-10-20-11-8-15/h6-8,10-11H,3,9,12H2,1-2,4-5H3,(H,22,25)/b16-6+,21-13?
InChIKeyHPDKBDXTGGHJDG-IMHXVHHLSA-N
MW356.43 g/mol
LogP3.26
Rot. Bonds5

About 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide

3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide (PubChem CID 174197871) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide
PubChem CID174197871
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide
SMILESC=C(Oc1ccncc1)C(C)=N/C(=C\C)NC(=O)N1CCC(C)(C)C1=O
InChIInChI=1S/C19H24N4O3/c1-6-16(22-18(25)23-12-9-19(4,5)17(23)24)21-13(2)14(3)26-15-7-10-20-11-8-15/h6-8,10-11H,3,9,12H2,1-2,4-5H3,(H,22,25)/b16-6+,21-13?
InChIKeyHPDKBDXTGGHJDG-IMHXVHHLSA-N
XLogP3.26
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide (CID 174197871) is 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide is C=C(Oc1ccncc1)C(C)=N/C(=C\C)NC(=O)N1CCC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide?
The InChIKey is HPDKBDXTGGHJDG-IMHXVHHLSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-6-16(22-18(25)23-12-9-19(4,5)17(23)24)21-13(2)14(3)26-15-7-10-20-11-8-15/h6-8,10-11H,3,9,12H2,1-2,4-5H3,(H,22,25)/b16-6+,21-13?.
What are the key properties of 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide?
3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-N-[(Z)-1-(3-pyridin-4-yloxybut-3-en-2-ylideneamino)prop-1-enyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 174197871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).