(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine

C20H24N2O4 — CID 1376370

IUPAC(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
SMILESCOc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N2O4/c1-21(13-6-8-17-7-4-5-9-18(17)22(23)24)14-12-16-10-11-19(25-2)20(15-16)26-3/h4-11,15H,12-14H2,1-3H3/b8-6+
InChIKeyNGGVSRYVZQZRCT-SOFGYWHQSA-N
MW356.42 g/mol
LogP3.80
Rot. Bonds9

About (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine

(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine (PubChem CID 1376370) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
PubChem CID1376370
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
SMILESCOc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C20H24N2O4/c1-21(13-6-8-17-7-4-5-9-18(17)22(23)24)14-12-16-10-11-19(25-2)20(15-16)26-3/h4-11,15H,12-14H2,1-3H3/b8-6+
InChIKeyNGGVSRYVZQZRCT-SOFGYWHQSA-N
XLogP3.80
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mls003170941
CID 334194
N1-(3,4-dimethoxyphenethyl)-2-(4-nitrophenyl)acetamide
CID 270357
1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-nitrobenzyl)piperazine
CID 1126293
6,7-Dimethoxy-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
CID 872545
4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
5-Methyl-2-(4-nitro-phenoxy)-anisole
CID 236785
1,2-dimethoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 12266574
6,7-Dimethoxy-1-(4-nitro-phenyl)-1,2,3,4-tetrahydro-isoquinoline
CID 606153
1-(2-Fluorophenyl)-4-{2-nitro-4,5-dimethoxybenzyl}piperazine
CID 1240297
4-{[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]methyl}-N,N-diethylaniline
CID 1378271
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 2078433
2-Methoxy-4-methyl-1-{2-[2-(4-nitrophenoxy)ethoxy]ethoxy}benzene
CID 2282892

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine (CID 1376370) is (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine is COc1ccc(CCN(C)C/C=C/c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The InChIKey is NGGVSRYVZQZRCT-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-21(13-6-8-17-7-4-5-9-18(17)22(23)24)14-12-16-10-11-19(25-2)20(15-16)26-3/h4-11,15H,12-14H2,1-3H3/b8-6+.
What are the key properties of (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine has a molecular weight of 356.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 1376370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).