(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H33N3O5 — CID 13057060

IUPAC(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CCN(C)CC(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H33N3O5/c1-23(16-21(27)25-10-6-7-11-25)12-13-24(2)20(26)9-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h8-9,14-15H,6-7,10-13,16H2,1-5H3/b9-8+
InChIKeyLVANSHREZCXRDE-CMDGGOBGSA-N
MW419.52 g/mol
LogP1.74
Rot. Bonds10

About (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 13057060) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID13057060
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CCN(C)CC(=O)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C22H33N3O5/c1-23(16-21(27)25-10-6-7-11-25)12-13-24(2)20(26)9-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h8-9,14-15H,6-7,10-13,16H2,1-5H3/b9-8+
InChIKeyLVANSHREZCXRDE-CMDGGOBGSA-N
XLogP1.74
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 13057060) is (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(C)CCN(C)CC(=O)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LVANSHREZCXRDE-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-23(16-21(27)25-10-6-7-11-25)12-13-24(2)20(26)9-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h8-9,14-15H,6-7,10-13,16H2,1-5H3/b9-8+.
What are the key properties of (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 419.52 g/mol, XLogP of 1.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 13057060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).