2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

C20H17Cl2N3O — CID 4565061

IUPAC2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O/c21-16-5-8-19(18(22)12-16)24-20(26)15(13-23)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2,(H,24,26)
InChIKeyKHBXMMBVKGWBQV-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.14
Rot. Bonds4

About 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 4565061) has the molecular formula C20H17Cl2N3O and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID4565061
Molecular FormulaC20H17Cl2N3O
Molecular Weight386.28 g/mol
Exact Mass385.07
IUPAC Name2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O/c21-16-5-8-19(18(22)12-16)24-20(26)15(13-23)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2,(H,24,26)
InChIKeyKHBXMMBVKGWBQV-UHFFFAOYSA-N
XLogP5.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126236564
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(E)-N-(4-chlorophenyl)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 2387031
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 6183685
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 4565061) is 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is N#CC(=Cc1ccc(N2CCCC2)cc1)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is KHBXMMBVKGWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O/c21-16-5-8-19(18(22)12-16)24-20(26)15(13-23)11-14-3-6-17(7-4-14)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10H2,(H,24,26).
What are the key properties of 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 386.28 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).