(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

C18H25N3O — CID 817558

IUPAC(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)n1C
InChIInChI=1S/C18H25N3O/c1-13-10-15(14(2)21(13)3)11-16(12-19)18(22)20-17-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3,(H,20,22)/b16-11+
InChIKeyXKRXAAGJGXHPMG-LFIBNONCSA-N
MW299.42 g/mol
LogP3.39
Rot. Bonds3

About (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide

(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (PubChem CID 817558) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
PubChem CID817558
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)n1C
InChIInChI=1S/C18H25N3O/c1-13-10-15(14(2)21(13)3)11-16(12-19)18(22)20-17-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3,(H,20,22)/b16-11+
InChIKeyXKRXAAGJGXHPMG-LFIBNONCSA-N
XLogP3.39
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide (CID 817558) is (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)n1C.
What is the InChIKey of (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
The InChIKey is XKRXAAGJGXHPMG-LFIBNONCSA-N. The full InChI is InChI=1S/C18H25N3O/c1-13-10-15(14(2)21(13)3)11-16(12-19)18(22)20-17-8-6-4-5-7-9-17/h10-11,17H,4-9H2,1-3H3,(H,20,22)/b16-11+.
What are the key properties of (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide has a molecular weight of 299.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cycloheptyl-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 817558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).