2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate

C13H18N2O3 — CID 143846956

IUPAC2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate
SMILES[H]/N=C(\N=C\C)OCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-4-15-13(14)18-8-7-10-5-6-11(16-2)12(9-10)17-3/h4-6,9,14H,7-8H2,1-3H3/b14-13+,15-4+
InChIKeySZJPFCXPTVSARG-WIYWYVSVSA-N
MW250.30 g/mol
LogP2.29
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate

2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate (PubChem CID 143846956) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate
PubChem CID143846956
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate
SMILES[H]/N=C(\N=C\C)OCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-4-15-13(14)18-8-7-10-5-6-11(16-2)12(9-10)17-3/h4-6,9,14H,7-8H2,1-3H3/b14-13+,15-4+
InChIKeySZJPFCXPTVSARG-WIYWYVSVSA-N
XLogP2.29
TPSA63.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate (CID 143846956) is 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate is [H]/N=C(\N=C\C)OCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate?
The InChIKey is SZJPFCXPTVSARG-WIYWYVSVSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-15-13(14)18-8-7-10-5-6-11(16-2)12(9-10)17-3/h4-6,9,14H,7-8H2,1-3H3/b14-13+,15-4+.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate?
2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate has a molecular weight of 250.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl (NE)-N-ethylidenecarbamimidate is sourced from PubChem (CID 143846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).