1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C17H30N4O — CID 111184138

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCC(C)N(C)CCN/C(=N\C)NCc1ccc(OC)cc1
InChIInChI=1S/C17H30N4O/c1-6-14(2)21(4)12-11-19-17(18-3)20-13-15-7-9-16(22-5)10-8-15/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyYIHLYUKQVIIPPU-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.09
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111184138) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111184138
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCC(C)N(C)CCN/C(=N\C)NCc1ccc(OC)cc1
InChIInChI=1S/C17H30N4O/c1-6-14(2)21(4)12-11-19-17(18-3)20-13-15-7-9-16(22-5)10-8-15/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyYIHLYUKQVIIPPU-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.09
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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Related Compounds

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245217
1-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183775
1-[2-[butyl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781842
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111183011
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268309
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171171

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111184138) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is CCC(C)N(C)CCN/C(=N\C)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is YIHLYUKQVIIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-6-14(2)21(4)12-11-19-17(18-3)20-13-15-7-9-16(22-5)10-8-15/h7-10,14H,6,11-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 306.45 g/mol, XLogP of 2.09, 8 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]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111184138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).