(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

C26H27N3O2 — CID 126227234

IUPAC(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCCc3ccccc3)c2C)c1
InChIInChI=1S/C26H27N3O2/c1-19-15-22(20(2)29(19)24-12-7-13-25(17-24)31-3)16-23(18-27)26(30)28-14-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-13,15-17H,8,11,14H2,1-3H3,(H,28,30)/b23-16+
InChIKeyJRVSEJLNVWZGPH-XQNSMLJCSA-N
MW413.52 g/mol
LogP4.76
Rot. Bonds8

About (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126227234) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126227234
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCOc1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCCc3ccccc3)c2C)c1
InChIInChI=1S/C26H27N3O2/c1-19-15-22(20(2)29(19)24-12-7-13-25(17-24)31-3)16-23(18-27)26(30)28-14-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-13,15-17H,8,11,14H2,1-3H3,(H,28,30)/b23-16+
InChIKeyJRVSEJLNVWZGPH-XQNSMLJCSA-N
XLogP4.76
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249059
methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126240380
(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239447
(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236406
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 7912293
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333469
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (CID 126227234) is (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is COc1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCCCc3ccccc3)c2C)c1.
What is the InChIKey of (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is JRVSEJLNVWZGPH-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-19-15-22(20(2)29(19)24-12-7-13-25(17-24)31-3)16-23(18-27)26(30)28-14-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-13,15-17H,8,11,14H2,1-3H3,(H,28,30)/b23-16+.
What are the key properties of (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 413.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126227234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).