(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide

C22H25N3O3 — CID 166480439

IUPAC(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc2cccc(N3CCCC3)c2c1
InChIInChI=1S/C22H25N3O3/c1-15(20(12-23)22(28)24-13-18(27)14-26)17-8-7-16-5-4-6-21(19(16)11-17)25-9-2-3-10-25/h4-8,11,18,26-27H,2-3,9-10,13-14H2,1H3,(H,24,28)/b20-15+
InChIKeyVYXMJVFDWKJNKX-HMMYKYKNSA-N
MW379.46 g/mol
LogP2.21
Rot. Bonds6

About (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide

(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide (PubChem CID 166480439) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
PubChem CID166480439
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide
SMILESC/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc2cccc(N3CCCC3)c2c1
InChIInChI=1S/C22H25N3O3/c1-15(20(12-23)22(28)24-13-18(27)14-26)17-8-7-16-5-4-6-21(19(16)11-17)25-9-2-3-10-25/h4-8,11,18,26-27H,2-3,9-10,13-14H2,1H3,(H,24,28)/b20-15+
InChIKeyVYXMJVFDWKJNKX-HMMYKYKNSA-N
XLogP2.21
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide (CID 166480439) is (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide is C/C(=C(/C#N)C(=O)NCC(O)CO)c1ccc2cccc(N3CCCC3)c2c1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide?
The InChIKey is VYXMJVFDWKJNKX-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(20(12-23)22(28)24-13-18(27)14-26)17-8-7-16-5-4-6-21(19(16)11-17)25-9-2-3-10-25/h4-8,11,18,26-27H,2-3,9-10,13-14H2,1H3,(H,24,28)/b20-15+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide?
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydroxypropyl)-3-(8-pyrrolidin-1-ylnaphthalen-2-yl)but-2-enamide is sourced from PubChem (CID 166480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).