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

C22H29N2O+ — CID 9073835

IUPACdiethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C22H28N2O/c1-4-24(5-2)17-21-13-9-8-12-20(21)16-23-22(25)15-14-19-11-7-6-10-18(19)3/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-14+
InChIKeyXEEHCPAXWJRNBT-CCEZHUSRSA-O
MW337.49 g/mol
LogP2.75
Rot. Bonds8

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

diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (PubChem CID 9073835) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
PubChem CID9073835
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Namediethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1ccccc1CNC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C22H28N2O/c1-4-24(5-2)17-21-13-9-8-12-20(21)16-23-22(25)15-14-19-11-7-6-10-18(19)3/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-14+
InChIKeyXEEHCPAXWJRNBT-CCEZHUSRSA-O
XLogP2.75
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
(E)-N-(2-ethylbutyl)-3-(2-methylphenyl)prop-2-enamide
CID 115612706
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 8948290
(E)-N-(2-hydroxy-2-methylpentyl)-3-(2-methylphenyl)prop-2-enamide
CID 103712889
[2-[[[(Z)-2-acetamido-3-phenylprop-2-enoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 9073476
3-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81064774
diethyl-[[2-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]methyl]azanium
CID 9073302
(E)-3-(2-bromophenyl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60565625
(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(2-methylphenyl)prop-2-enamide
CID 103280647
(E)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 122322338
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium (CID 9073835) is diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1ccccc1CNC(=O)/C=C/c1ccccc1C.
What is the InChIKey of diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
The InChIKey is XEEHCPAXWJRNBT-CCEZHUSRSA-O. The full InChI is InChI=1S/C22H28N2O/c1-4-24(5-2)17-21-13-9-8-12-20(21)16-23-22(25)15-14-19-11-7-6-10-18(19)3/h6-15H,4-5,16-17H2,1-3H3,(H,23,25)/p+1/b15-14+.
What are the key properties of diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium?
diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium has a molecular weight of 337.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 9073835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).