3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide

C12H17N3O — CID 90698550

IUPAC3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide
SMILES[H]/N=C(\N)C/C(=N\[H])c1ccc(OC)c(CC)c1
InChIInChI=1S/C12H17N3O/c1-3-8-6-9(4-5-11(8)16-2)10(13)7-12(14)15/h4-6,13H,3,7H2,1-2H3,(H3,14,15)/b13-10+
InChIKeyOFRMPBMUCHMEDX-JLHYYAGUSA-N
MW219.29 g/mol
LogP1.95
Rot. Bonds5

About 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide

3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide (PubChem CID 90698550) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide
PubChem CID90698550
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide
SMILES[H]/N=C(\N)C/C(=N\[H])c1ccc(OC)c(CC)c1
InChIInChI=1S/C12H17N3O/c1-3-8-6-9(4-5-11(8)16-2)10(13)7-12(14)15/h4-6,13H,3,7H2,1-2H3,(H3,14,15)/b13-10+
InChIKeyOFRMPBMUCHMEDX-JLHYYAGUSA-N
XLogP1.95
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.95
H-Bond Donors ≤ 53
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 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide?
The IUPAC name of 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide (CID 90698550) is 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide.
What is the SMILES notation for 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide?
The canonical SMILES for 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide is [H]/N=C(\N)C/C(=N\[H])c1ccc(OC)c(CC)c1.
What is the InChIKey of 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide?
The InChIKey is OFRMPBMUCHMEDX-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-8-6-9(4-5-11(8)16-2)10(13)7-12(14)15/h4-6,13H,3,7H2,1-2H3,(H3,14,15)/b13-10+.
What are the key properties of 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide?
3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide has a molecular weight of 219.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxyphenyl)-3-iminopropanimidamide is sourced from PubChem (CID 90698550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).