(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

C20H19N3O4 — CID 26709613

IUPAC(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H19N3O4/c24-19(12-7-15-3-10-18(11-4-15)23(26)27)21-14-16-5-8-17(9-6-16)22-13-1-2-20(22)25/h3-12H,1-2,13-14H2,(H,21,24)/b12-7+
InChIKeyUEWIZBFTYIVHMX-KPKJPENVSA-N
MW365.39 g/mol
LogP3.05
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 26709613) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID26709613
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C20H19N3O4/c24-19(12-7-15-3-10-18(11-4-15)23(26)27)21-14-16-5-8-17(9-6-16)22-13-1-2-20(22)25/h3-12H,1-2,13-14H2,(H,21,24)/b12-7+
InChIKeyUEWIZBFTYIVHMX-KPKJPENVSA-N
XLogP3.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]methyl]benzoate
CID 17438984
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 39002604
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
(E)-3-(2,6-dichlorophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589365
2-(4-nitrophenyl)sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 51232600
(E)-N-[(3-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 26050554
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
(E)-N-(2-methylsulfonylethyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 60573919
(E)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94133447
1-(4-nitrophenyl)azepan-2-one
CID 58962770
(E)-N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24611069

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide (CID 26709613) is (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is UEWIZBFTYIVHMX-KPKJPENVSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19(12-7-15-3-10-18(11-4-15)23(26)27)21-14-16-5-8-17(9-6-16)22-13-1-2-20(22)25/h3-12H,1-2,13-14H2,(H,21,24)/b12-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 365.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 26709613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).