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

C22H23N3O2 — CID 3895835

IUPAC2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-16-13-17(9-10-20(16)25-11-5-6-12-25)14-18(15-23)22(26)24-19-7-3-4-8-21(19)27-2/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,24,26)
InChIKeyGBOGERNSNBJYMM-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.15
Rot. Bonds5

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

2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 3895835) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID3895835
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C(C#N)=Cc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C22H23N3O2/c1-16-13-17(9-10-20(16)25-11-5-6-12-25)14-18(15-23)22(26)24-19-7-3-4-8-21(19)27-2/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,24,26)
InChIKeyGBOGERNSNBJYMM-UHFFFAOYSA-N
XLogP4.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-(4-bromophenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 3465289
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-2-cyano-N-(2-methoxyphenyl)-3-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-enamide
CID 6029117
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
methyl 4-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2713812
(Z)-2-cyano-N-cyclohexyl-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 883185
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
(E)-2-cyano-N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 7912048
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 76878218

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 3895835) is 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is COc1ccccc1NC(=O)C(C#N)=Cc1ccc(N2CCCC2)c(C)c1.
What is the InChIKey of 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is GBOGERNSNBJYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16-13-17(9-10-20(16)25-11-5-6-12-25)14-18(15-23)22(26)24-19-7-3-4-8-21(19)27-2/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,24,26).
What are the key properties of 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methoxyphenyl)-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 3895835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).