(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide

C22H21N3O — CID 24675883

IUPAC(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCC#Cc2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H21N3O/c1-16-13-19(17(2)25(16)21-10-11-21)14-20(15-23)22(26)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,10-12H2,1-2H3,(H,24,26)/b20-14+
InChIKeyPLWJPXYSAZZQRR-XSFVSMFZSA-N
MW343.43 g/mol
LogP3.51
Rot. Bonds4

About (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide

(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide (PubChem CID 24675883) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
PubChem CID24675883
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCC#Cc2ccccc2)c(C)n1C1CC1
InChIInChI=1S/C22H21N3O/c1-16-13-19(17(2)25(16)21-10-11-21)14-20(15-23)22(26)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,10-12H2,1-2H3,(H,24,26)/b20-14+
InChIKeyPLWJPXYSAZZQRR-XSFVSMFZSA-N
XLogP3.51
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 24672047
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 24675873
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]prop-2-enamide
CID 24672653

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide (CID 24675883) is (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCC#Cc2ccccc2)c(C)n1C1CC1.
What is the InChIKey of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The InChIKey is PLWJPXYSAZZQRR-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-13-19(17(2)25(16)21-10-11-21)14-20(15-23)22(26)24-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,21H,10-12H2,1-2H3,(H,24,26)/b20-14+.
What are the key properties of (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide?
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide is sourced from PubChem (CID 24675883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).