1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

C13H19N5 — CID 118983783

IUPAC1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESCCc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1
InChIInChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h5-8H,4H2,1-3H3,(H2,14,17)(H2,15,18)/b16-11+
InChIKeyKNYYPLDPWFINQT-LFIBNONCSA-N
MW245.33 g/mol
LogP1.30
Rot. Bonds4

About 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide

1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (PubChem CID 118983783) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.

Molecular Properties

Compound Name1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
PubChem CID118983783
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESCCc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1
InChIInChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h5-8H,4H2,1-3H3,(H2,14,17)(H2,15,18)/b16-11+
InChIKeyKNYYPLDPWFINQT-LFIBNONCSA-N
XLogP1.30
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
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 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The IUPAC name of 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide (CID 118983783) is 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide.
What is the SMILES notation for 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The canonical SMILES for 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is CCc1cccc(/N=C(N)/C(=N/C)C(/N)=N/C)c1.
What is the InChIKey of 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The InChIKey is KNYYPLDPWFINQT-LFIBNONCSA-N. The full InChI is InChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-13(15)11(16-2)12(14)17-3/h5-8H,4H2,1-3H3,(H2,14,17)(H2,15,18)/b16-11+.
What are the key properties of 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide has a molecular weight of 245.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-ethylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide is sourced from PubChem (CID 118983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).