N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C25H31N3O3 — CID 55528842

IUPACN-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-3-27(4-2)18-19-31-23-9-6-5-8-22(23)26-24(29)16-13-20-11-14-21(15-12-20)28-17-7-10-25(28)30/h5-6,8-9,11-16H,3-4,7,10,17-19H2,1-2H3,(H,26,29)
InChIKeyXOHHVMLYJXZAJN-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.19
Rot. Bonds10

About N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55528842) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID55528842
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-3-27(4-2)18-19-31-23-9-6-5-8-22(23)26-24(29)16-13-20-11-14-21(15-12-20)28-17-7-10-25(28)30/h5-6,8-9,11-16H,3-4,7,10,17-19H2,1-2H3,(H,26,29)
InChIKeyXOHHVMLYJXZAJN-UHFFFAOYSA-N
XLogP4.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
tert-butyl N-ethyl-N-[[2-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]phenyl]methyl]carbamate
CID 55700357
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
(E)-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41464447
N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 46480009
(E)-N-[4-(diethylamino)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46410099
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 76879492
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26955538
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 55528842) is N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CCN(CC)CCOc1ccccc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is XOHHVMLYJXZAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-27(4-2)18-19-31-23-9-6-5-8-22(23)26-24(29)16-13-20-11-14-21(15-12-20)28-17-7-10-25(28)30/h5-6,8-9,11-16H,3-4,7,10,17-19H2,1-2H3,(H,26,29).
What are the key properties of N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 421.54 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethoxy]phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55528842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).