N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C21H20BrN3O — CID 3465289

IUPACN-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C21H20BrN3O/c1-15-12-16(4-9-20(15)25-10-2-3-11-25)13-17(14-23)21(26)24-19-7-5-18(22)6-8-19/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyZRAAFXXKVBVCOT-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.90
Rot. Bonds4

About N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide

N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 3465289) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID3465289
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC NameN-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1
InChIInChI=1S/C21H20BrN3O/c1-15-12-16(4-9-20(15)25-10-2-3-11-25)13-17(14-23)21(26)24-19-7-5-18(22)6-8-19/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,26)
InChIKeyZRAAFXXKVBVCOT-UHFFFAOYSA-N
XLogP4.90
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.90
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)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 6183685
2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3895835
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50866063
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
(E)-2-cyano-N-(4-fluorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 957135
(E)-3-(4-chlorophenyl)-2-cyano-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1185360
2-cyano-3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 5222131
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 3465289) is N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(Br)cc2)ccc1N1CCCC1.
What is the InChIKey of N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is ZRAAFXXKVBVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-15-12-16(4-9-20(15)25-10-2-3-11-25)13-17(14-23)21(26)24-19-7-5-18(22)6-8-19/h4-9,12-13H,2-3,10-11H2,1H3,(H,24,26).
What are the key properties of N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 410.32 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 3465289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).