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

C18H32N4 — CID 111821765

IUPAC1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C18H32N4/c1-13(2)22(14(3)4)9-7-8-20-18(19)21-17-11-15(5)10-16(6)12-17/h10-14H,7-9H2,1-6H3,(H3,19,20,21)
InChIKeyQMTWEZVKCBDOPO-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.54
Rot. Bonds7

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

1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine (PubChem CID 111821765) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
PubChem CID111821765
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1
InChIInChI=1S/C18H32N4/c1-13(2)22(14(3)4)9-7-8-20-18(19)21-17-11-15(5)10-16(6)12-17/h10-14H,7-9H2,1-6H3,(H3,19,20,21)
InChIKeyQMTWEZVKCBDOPO-UHFFFAOYSA-N
XLogP3.54
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
2-[3-[di(propan-2-yl)amino]propyl]-1-phenylguanidine
CID 111542714
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-(3,5-dimethylphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
1-(3,5-dimethylphenyl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine
CID 119120935
1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
CID 111600608
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
methyl 5-[[amino-(3,5-dimethylanilino)methylidene]amino]pentanoate
CID 111086101
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine (CID 111821765) is 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CCCN(C(C)C)C(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine?
The InChIKey is QMTWEZVKCBDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-13(2)22(14(3)4)9-7-8-20-18(19)21-17-11-15(5)10-16(6)12-17/h10-14H,7-9H2,1-6H3,(H3,19,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine has a molecular weight of 304.48 g/mol, XLogP of 3.54, 7 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-[3-[di(propan-2-yl)amino]propyl]guanidine is sourced from PubChem (CID 111821765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).