(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide

C14H15ClN4O — CID 3005444

IUPAC(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCCC1
InChIInChI=1S/C14H15ClN4O/c15-10-3-5-11(6-4-10)18-14(20)12(9-16)13(17)19-7-1-2-8-19/h3-6H,1-2,7-8,17H2,(H,18,20)/b13-12+
InChIKeyHFINJJFLLMJMSA-OUKQBFOZSA-N
MW290.75 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide

(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide (PubChem CID 3005444) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
PubChem CID3005444
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCCC1
InChIInChI=1S/C14H15ClN4O/c15-10-3-5-11(6-4-10)18-14(20)12(9-16)13(17)19-7-1-2-8-19/h3-6H,1-2,7-8,17H2,(H,18,20)/b13-12+
InChIKeyHFINJJFLLMJMSA-OUKQBFOZSA-N
XLogP2.07
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The IUPAC name of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide (CID 3005444) is (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide is N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCCC1.
What is the InChIKey of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The InChIKey is HFINJJFLLMJMSA-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-10-3-5-11(6-4-10)18-14(20)12(9-16)13(17)19-7-1-2-8-19/h3-6H,1-2,7-8,17H2,(H,18,20)/b13-12+.
What are the key properties of (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
(E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide has a molecular weight of 290.75 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-(4-chlorophenyl)-2-cyano-3-pyrrolidin-1-ylprop-2-enamide is sourced from PubChem (CID 3005444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).