(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide

C19H21N3O — CID 6212781

IUPAC(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C19H21N3O/c1-4-10-22-14(2)11-16(15(22)3)12-17(13-20)19(23)21-18-8-6-5-7-9-18/h5-9,11-12H,4,10H2,1-3H3,(H,21,23)/b17-12+
InChIKeyYZXKBVMGOJOIGS-SFQUDFHCSA-N
MW307.40 g/mol
LogP4.06
Rot. Bonds5

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide (PubChem CID 6212781) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide
PubChem CID6212781
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C19H21N3O/c1-4-10-22-14(2)11-16(15(22)3)12-17(13-20)19(23)21-18-8-6-5-7-9-18/h5-9,11-12H,4,10H2,1-3H3,(H,21,23)/b17-12+
InChIKeyYZXKBVMGOJOIGS-SFQUDFHCSA-N
XLogP4.06
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.06
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-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide (CID 6212781) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2ccccc2)c1C.
What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is YZXKBVMGOJOIGS-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H21N3O/c1-4-10-22-14(2)11-16(15(22)3)12-17(13-20)19(23)21-18-8-6-5-7-9-18/h5-9,11-12H,4,10H2,1-3H3,(H,21,23)/b17-12+.
What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide?
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 307.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 6212781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).