(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide

C21H25N3O — CID 7916786

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)NCc2ccc(C)cc2)c1C
InChIInChI=1S/C21H25N3O/c1-5-10-24-16(3)11-19(17(24)4)12-20(13-22)21(25)23-14-18-8-6-15(2)7-9-18/h6-9,11-12H,5,10,14H2,1-4H3,(H,23,25)/b20-12+
InChIKeyYLYMPAAUGTYCQP-UDWIEESQSA-N
MW335.45 g/mol
LogP4.05
Rot. Bonds6

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 7916786) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
PubChem CID7916786
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)NCc2ccc(C)cc2)c1C
InChIInChI=1S/C21H25N3O/c1-5-10-24-16(3)11-19(17(24)4)12-20(13-22)21(25)23-14-18-8-6-15(2)7-9-18/h6-9,11-12H,5,10,14H2,1-4H3,(H,23,25)/b20-12+
InChIKeyYLYMPAAUGTYCQP-UDWIEESQSA-N
XLogP4.05
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(E)-N-(2-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7926639
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517827
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111448054
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 111486338
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(2-fluorophenyl)ethyl]prop-2-enamide
CID 33195892
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-(N-methylanilino)ethyl]prop-2-enamide
CID 55447215
(Z)-2-cyano-N-[(2S)-1-cyanopropan-2-yl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 52537314
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-N-(2,5-difluorophenyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 26360466
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 7916786) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)NCc2ccc(C)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is YLYMPAAUGTYCQP-UDWIEESQSA-N. The full InChI is InChI=1S/C21H25N3O/c1-5-10-24-16(3)11-19(17(24)4)12-20(13-22)21(25)23-14-18-8-6-15(2)7-9-18/h6-9,11-12H,5,10,14H2,1-4H3,(H,23,25)/b20-12+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 335.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 7916786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).