1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine

C17H30N4 — CID 111026274

IUPAC1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H30N4/c1-12(2)21(13(3)4)8-7-19-17(18)20-16-10-14(5)9-15(6)11-16/h9-13H,7-8H2,1-6H3,(H3,18,19,20)
InChIKeyZDSMTGNHUIJXTE-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.15
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine

1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111026274) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
PubChem CID111026274
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C17H30N4/c1-12(2)21(13(3)4)8-7-19-17(18)20-16-10-14(5)9-15(6)11-16/h9-13H,7-8H2,1-6H3,(H3,18,19,20)
InChIKeyZDSMTGNHUIJXTE-UHFFFAOYSA-N
XLogP3.15
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
1-(3,5-dimethylphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
CID 111600608
1-(3,5-dimethylphenyl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine
CID 119120935
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine (CID 111026274) is 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CCN(C(C)C)C(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is ZDSMTGNHUIJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-12(2)21(13(3)4)8-7-19-17(18)20-16-10-14(5)9-15(6)11-16/h9-13H,7-8H2,1-6H3,(H3,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine?
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 290.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111026274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).