lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate

C12H17LiN2O2 — CID 134859587

IUPAClithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate
SMILESCOc1ccc(CC/N=C(\[O-])N(C)C)cc1.[Li+]
InChIInChI=1S/C12H18N2O2.Li/c1-14(2)12(15)13-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H,13,15);/q;+1/p-1
InChIKeyMGWSGKQMWUELLB-UHFFFAOYSA-M
MW228.22 g/mol
LogP-2.48
Rot. Bonds4

About lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate

lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate (PubChem CID 134859587) has the molecular formula C12H17LiN2O2 and a molecular weight of 228.22 g/mol. Its IUPAC name is lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate.

Molecular Properties

Compound Namelithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate
PubChem CID134859587
Molecular FormulaC12H17LiN2O2
Molecular Weight228.22 g/mol
Exact Mass228.15
IUPAC Namelithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate
SMILESCOc1ccc(CC/N=C(\[O-])N(C)C)cc1.[Li+]
InChIInChI=1S/C12H18N2O2.Li/c1-14(2)12(15)13-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H,13,15);/q;+1/p-1
InChIKeyMGWSGKQMWUELLB-UHFFFAOYSA-M
XLogP-2.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate?
The IUPAC name of lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate (CID 134859587) is lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate.
What is the SMILES notation for lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate?
The canonical SMILES for lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate is COc1ccc(CC/N=C(\[O-])N(C)C)cc1.[Li+].
What is the InChIKey of lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate?
The InChIKey is MGWSGKQMWUELLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O2.Li/c1-14(2)12(15)13-9-8-10-4-6-11(16-3)7-5-10;/h4-7H,8-9H2,1-3H3,(H,13,15);/q;+1/p-1.
What are the key properties of lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate?
lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate has a molecular weight of 228.22 g/mol, XLogP of -2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N'-[2-(4-methoxyphenyl)ethyl]-N,N-dimethylcarbamimidate is sourced from PubChem (CID 134859587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).