(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C27H29N3O — CID 92954288

IUPAC(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C27H29N3O/c1-7-22-10-8-9-18(3)26(22)30-20(5)14-23(21(30)6)15-24(16-28)27(31)29-25-12-11-17(2)13-19(25)4/h8-15H,7H2,1-6H3,(H,29,31)/b24-15-
InChIKeyUAOWZJKOVPKXCL-IWIPYMOSSA-N
MW411.55 g/mol
LogP6.13
Rot. Bonds5

About (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 92954288) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID92954288
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)c1C
InChIInChI=1S/C27H29N3O/c1-7-22-10-8-9-18(3)26(22)30-20(5)14-23(21(30)6)15-24(16-28)27(31)29-25-12-11-17(2)13-19(25)4/h8-15H,7H2,1-6H3,(H,29,31)/b24-15-
InChIKeyUAOWZJKOVPKXCL-IWIPYMOSSA-N
XLogP6.13
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 92908149
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 1354782
2-[[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 4568360
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
CID 9030672
(Z)-2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18531308
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5068682
2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 3871464
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 92954288) is (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is CCc1cccc(C)c1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)c1C.
What is the InChIKey of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is UAOWZJKOVPKXCL-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H29N3O/c1-7-22-10-8-9-18(3)26(22)30-20(5)14-23(21(30)6)15-24(16-28)27(31)29-25-12-11-17(2)13-19(25)4/h8-15H,7H2,1-6H3,(H,29,31)/b24-15-.
What are the key properties of (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 411.55 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 92954288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).