diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium

C22H29N2O2+ — CID 8947680

IUPACdiethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-4-24(5-2)17-20-8-6-19(7-9-20)16-23-22(25)15-12-18-10-13-21(26-3)14-11-18/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-12+
InChIKeyWSOXBBGAUKTGMX-NTCAYCPXSA-O
MW353.49 g/mol
LogP2.45
Rot. Bonds9

About diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium

diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (PubChem CID 8947680) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
PubChem CID8947680
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Namediethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccc(CNC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H28N2O2/c1-4-24(5-2)17-20-8-6-19(7-9-20)16-23-22(25)15-12-18-10-13-21(26-3)14-11-18/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-12+
InChIKeyWSOXBBGAUKTGMX-NTCAYCPXSA-O
XLogP2.45
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-N-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 100509478
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
(E)-3-(4-methoxyphenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]prop-2-enamide
CID 54776580
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-[(4-methoxyphenyl)methyl]-4,4-dimethylpent-2-enamide
CID 127126119
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274

Frequently Asked Questions

What is the IUPAC name of diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (CID 8947680) is diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccc(CNC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The InChIKey is WSOXBBGAUKTGMX-NTCAYCPXSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-4-24(5-2)17-20-8-6-19(7-9-20)16-23-22(25)15-12-18-10-13-21(26-3)14-11-18/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-12+.
What are the key properties of diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium has a molecular weight of 353.49 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[4-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 8947680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).