(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide

C17H23N3O — CID 787868

IUPAC(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)[nH]1
InChIInChI=1S/C17H23N3O/c1-12-9-14(13(2)19-12)10-15(11-18)17(21)20-16-7-5-3-4-6-8-16/h9-10,16,19H,3-8H2,1-2H3,(H,20,21)/b15-10+
InChIKeyDGPBMAMBLBCLHB-XNTDXEJSSA-N
MW285.39 g/mol
LogP3.38
Rot. Bonds3

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

(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide (PubChem CID 787868) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
PubChem CID787868
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)[nH]1
InChIInChI=1S/C17H23N3O/c1-12-9-14(13(2)19-12)10-15(11-18)17(21)20-16-7-5-3-4-6-8-16/h9-10,16,19H,3-8H2,1-2H3,(H,20,21)/b15-10+
InChIKeyDGPBMAMBLBCLHB-XNTDXEJSSA-N
XLogP3.38
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide (CID 787868) is (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)[nH]1.
What is the InChIKey of (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
The InChIKey is DGPBMAMBLBCLHB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-14(13(2)19-12)10-15(11-18)17(21)20-16-7-5-3-4-6-8-16/h9-10,16,19H,3-8H2,1-2H3,(H,20,21)/b15-10+.
What are the key properties of (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide?
(E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cycloheptyl-3-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 787868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).