benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium

C22H28N3O3+ — CID 9169331

IUPACbenzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(C[NH+](C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-22(14-13-17-9-11-19(28-3)12-10-17)20(26)25(21(27)23-22)16-24(2)15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,27)/p+1/t22-/m0/s1
InChIKeyUQTBNQIRDKUPDX-QFIPXVFZSA-O
MW382.48 g/mol
LogP1.61
Rot. Bonds8

About benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium

benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium (PubChem CID 9169331) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
PubChem CID9169331
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Namebenzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(C[NH+](C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H27N3O3/c1-22(14-13-17-9-11-19(28-3)12-10-17)20(26)25(21(27)23-22)16-24(2)15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,27)/p+1/t22-/m0/s1
InChIKeyUQTBNQIRDKUPDX-QFIPXVFZSA-O
XLogP1.61
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl-[[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9170540
(3-chlorophenyl)methyl-methyl-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]azanium
CID 7480340
(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-(2-phenoxyethyl)imidazolidine-2,4-dione
CID 8506760
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 8507246
N-[(4-methoxyphenyl)methyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2482252
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 8507004
(5R)-3-(2-ethoxyethyl)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8608588
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8506922
(5S)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8507248
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 8507081
3-[[4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylbenzamide
CID 55857736

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium?
The IUPAC name of benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium (CID 9169331) is benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium.
What is the SMILES notation for benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium?
The canonical SMILES for benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium is COc1ccc(CC[C@]2(C)NC(=O)N(C[NH+](C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium?
The InChIKey is UQTBNQIRDKUPDX-QFIPXVFZSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-22(14-13-17-9-11-19(28-3)12-10-17)20(26)25(21(27)23-22)16-24(2)15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,27)/p+1/t22-/m0/s1.
What are the key properties of benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium?
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium has a molecular weight of 382.48 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium is sourced from PubChem (CID 9169331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).