1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine

C16H28N4 — CID 111600608

IUPAC1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
SMILESCCCN(CC)CC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H28N4/c1-5-8-20(6-2)9-7-18-16(17)19-15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H3,17,18,19)
InChIKeyPECPNKKBKLGPTK-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.76
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine

1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine (PubChem CID 111600608) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
PubChem CID111600608
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine
SMILESCCCN(CC)CC/N=C(\N)Nc1cc(C)cc(C)c1
InChIInChI=1S/C16H28N4/c1-5-8-20(6-2)9-7-18-16(17)19-15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H3,17,18,19)
InChIKeyPECPNKKBKLGPTK-UHFFFAOYSA-N
XLogP2.76
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.76
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-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N,N-diethylpropanamide
CID 111054577
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
2-[2-[ethyl(propyl)amino]ethyl]guanidine
CID 103718965
2-[2-[ethyl(propyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111600581
1-(3,5-dimethylphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057172
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
2-[2-(3-cyano-1,2,4-triazol-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 120973393

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine (CID 111600608) is 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine is CCCN(CC)CC/N=C(\N)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine?
The InChIKey is PECPNKKBKLGPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-8-20(6-2)9-7-18-16(17)19-15-11-13(3)10-14(4)12-15/h10-12H,5-9H2,1-4H3,(H3,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine?
1-(3,5-dimethylphenyl)-2-[2-[ethyl(propyl)amino]ethyl]guanidine has a molecular weight of 276.43 g/mol, XLogP of 2.76, 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-[2-[ethyl(propyl)amino]ethyl]guanidine is sourced from PubChem (CID 111600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).