1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C16H36N4O — CID 111401861

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCC(C)N(C)CCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C16H36N4O/c1-7-15(4)20(6)11-10-19-16(17-5)18-9-8-12-21-13-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyKODZKZNZQOZFBP-UHFFFAOYSA-N
MW300.49 g/mol
LogP1.94
Rot. Bonds11

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401861) has the molecular formula C16H36N4O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401861
Molecular FormulaC16H36N4O
Molecular Weight300.49 g/mol
Exact Mass300.29
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCC(C)N(C)CCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C16H36N4O/c1-7-15(4)20(6)11-10-19-16(17-5)18-9-8-12-21-13-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19)
InChIKeyKODZKZNZQOZFBP-UHFFFAOYSA-N
XLogP1.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
CID 111152364
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237485
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401641
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224305

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401861) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCC(C)N(C)CCN/C(=N/C)NCCCOCC(C)C.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is KODZKZNZQOZFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O/c1-7-15(4)20(6)11-10-19-16(17-5)18-9-8-12-21-13-14(2)3/h14-15H,7-13H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 300.49 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).