N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid

C32H41NO3 — CID 143545292

IUPACN-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid
SMILESCCC(CC)C(=O)O.CCN(C)Cc1ccc(/C=C/c2cc(Cc3ccccc3)ccc2OC)cc1
InChIInChI=1S/C26H29NO.C6H12O2/c1-4-27(2)20-23-12-10-21(11-13-23)14-16-25-19-24(15-17-26(25)28-3)18-22-8-6-5-7-9-22;1-3-5(4-2)6(7)8/h5-17,19H,4,18,20H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8)/b16-14+;
InChIKeyRISSTDRLHLOEBO-BACBYAOASA-N
MW487.68 g/mol
LogP7.42
Rot. Bonds11

About N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid

N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid (PubChem CID 143545292) has the molecular formula C32H41NO3 and a molecular weight of 487.68 g/mol. Its IUPAC name is N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid.

Molecular Properties

Compound NameN-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid
PubChem CID143545292
Molecular FormulaC32H41NO3
Molecular Weight487.68 g/mol
Exact Mass487.31
IUPAC NameN-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid
SMILESCCC(CC)C(=O)O.CCN(C)Cc1ccc(/C=C/c2cc(Cc3ccccc3)ccc2OC)cc1
InChIInChI=1S/C26H29NO.C6H12O2/c1-4-27(2)20-23-12-10-21(11-13-23)14-16-25-19-24(15-17-26(25)28-3)18-22-8-6-5-7-9-22;1-3-5(4-2)6(7)8/h5-17,19H,4,18,20H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8)/b16-14+;
InChIKeyRISSTDRLHLOEBO-BACBYAOASA-N
XLogP7.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
(E)-3-[2-methoxy-5-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987097
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
N-benzyl-4-(2-methoxy-4-prop-1-enylphenoxy)-N-methylbutan-1-amine
CID 2934924
2-[benzyl(ethyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 84751344
2-fluoro-1-[(E)-2-[5-[(4-fluorophenyl)methyl]-2-methoxyphenyl]ethenyl]-4-methylbenzene
CID 143545189

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid?
The IUPAC name of N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid (CID 143545292) is N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid.
What is the SMILES notation for N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid?
The canonical SMILES for N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid is CCC(CC)C(=O)O.CCN(C)Cc1ccc(/C=C/c2cc(Cc3ccccc3)ccc2OC)cc1.
What is the InChIKey of N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid?
The InChIKey is RISSTDRLHLOEBO-BACBYAOASA-N. The full InChI is InChI=1S/C26H29NO.C6H12O2/c1-4-27(2)20-23-12-10-21(11-13-23)14-16-25-19-24(15-17-26(25)28-3)18-22-8-6-5-7-9-22;1-3-5(4-2)6(7)8/h5-17,19H,4,18,20H2,1-3H3;5H,3-4H2,1-2H3,(H,7,8)/b16-14+;.
What are the key properties of N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid?
N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid has a molecular weight of 487.68 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-(5-benzyl-2-methoxyphenyl)ethenyl]phenyl]methyl]-N-methylethanamine;2-ethylbutanoic acid is sourced from PubChem (CID 143545292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).