(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide

C19H28N2O — CID 87025920

IUPAC(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C)CN2CCCC2)c(C)c1
InChIInChI=1S/C19H28N2O/c1-15-6-7-18(17(3)12-15)8-9-19(22)20-13-16(2)14-21-10-4-5-11-21/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,20,22)/b9-8+
InChIKeyIFYKGJAGZHNCMJ-CMDGGOBGSA-N
MW300.45 g/mol
LogP3.16
Rot. Bonds6

About (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide (PubChem CID 87025920) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide
PubChem CID87025920
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C)CN2CCCC2)c(C)c1
InChIInChI=1S/C19H28N2O/c1-15-6-7-18(17(3)12-15)8-9-19(22)20-13-16(2)14-21-10-4-5-11-21/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,20,22)/b9-8+
InChIKeyIFYKGJAGZHNCMJ-CMDGGOBGSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide (CID 87025920) is (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(C)CN2CCCC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The InChIKey is IFYKGJAGZHNCMJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H28N2O/c1-15-6-7-18(17(3)12-15)8-9-19(22)20-13-16(2)14-21-10-4-5-11-21/h6-9,12,16H,4-5,10-11,13-14H2,1-3H3,(H,20,22)/b9-8+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide has a molecular weight of 300.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 87025920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).