ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate

C15H22N2O2 — CID 91726801

IUPACethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O2/c1-5-19-15(18)10-14(16-11-17(3)4)13-8-6-12(2)7-9-13/h6-9,11,14H,5,10H2,1-4H3/b16-11+
InChIKeyFTIJNKHTSYBGPS-LFIBNONCSA-N
MW262.35 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate

ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate (PubChem CID 91726801) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
PubChem CID91726801
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1
InChIInChI=1S/C15H22N2O2/c1-5-19-15(18)10-14(16-11-17(3)4)13-8-6-12(2)7-9-13/h6-9,11,14H,5,10H2,1-4H3/b16-11+
InChIKeyFTIJNKHTSYBGPS-LFIBNONCSA-N
XLogP2.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.58
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 ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate (CID 91726801) is ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate is CCOC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The InChIKey is FTIJNKHTSYBGPS-LFIBNONCSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-19-15(18)10-14(16-11-17(3)4)13-8-6-12(2)7-9-13/h6-9,11,14H,5,10H2,1-4H3/b16-11+.
What are the key properties of ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate has a molecular weight of 262.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 91726801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).