(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C22H25N3O2 — CID 5337390

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1
InChIInChI=1S/C22H25N3O2/c1-15-6-8-20(9-7-15)25-16(2)11-18(17(25)3)12-19(13-23)22(26)24-14-21-5-4-10-27-21/h6-9,11-12,21H,4-5,10,14H2,1-3H3,(H,24,26)/b19-12+
InChIKeyRAWXKEWVEIJKAV-XDHOZWIPSA-N
MW363.46 g/mol
LogP3.60
Rot. Bonds5

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

(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 5337390) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID5337390
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1
InChIInChI=1S/C22H25N3O2/c1-15-6-8-20(9-7-15)25-16(2)11-18(17(25)3)12-19(13-23)22(26)24-14-21-5-4-10-27-21/h6-9,11-12,21H,4-5,10,14H2,1-3H3,(H,24,26)/b19-12+
InChIKeyRAWXKEWVEIJKAV-XDHOZWIPSA-N
XLogP3.60
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 5337390) is (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCC3CCCO3)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is RAWXKEWVEIJKAV-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-6-8-20(9-7-15)25-16(2)11-18(17(25)3)12-19(13-23)22(26)24-14-21-5-4-10-27-21/h6-9,11-12,21H,4-5,10,14H2,1-3H3,(H,24,26)/b19-12+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 363.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 5337390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).