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

C13H30N4O — CID 111237485

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESCCC(C)N(C)CCN/C(=N\C)NC(C)COC
InChIInChI=1S/C13H30N4O/c1-7-12(3)17(5)9-8-15-13(14-4)16-11(2)10-18-6/h11-12H,7-10H2,1-6H3,(H2,14,15,16)
InChIKeyXDJNFXUCAMSRAH-UHFFFAOYSA-N
MW258.41 g/mol
LogP0.92
Rot. Bonds8

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111237485) has the molecular formula C13H30N4O and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111237485
Molecular FormulaC13H30N4O
Molecular Weight258.41 g/mol
Exact Mass258.24
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESCCC(C)N(C)CCN/C(=N\C)NC(C)COC
InChIInChI=1S/C13H30N4O/c1-7-12(3)17(5)9-8-15-13(14-4)16-11(2)10-18-6/h11-12H,7-10H2,1-6H3,(H2,14,15,16)
InChIKeyXDJNFXUCAMSRAH-UHFFFAOYSA-N
XLogP0.92
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 50.92
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'}

Analyze 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 111836737
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[7-(dimethylamino)heptyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234938
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
CID 111152364
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236038
1-(2-ethylsulfonylethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234643
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
1-(2-methoxyethyl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 110941688
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111237485) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is CCC(C)N(C)CCN/C(=N\C)NC(C)COC.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is XDJNFXUCAMSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O/c1-7-12(3)17(5)9-8-15-13(14-4)16-11(2)10-18-6/h11-12H,7-10H2,1-6H3,(H2,14,15,16).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 258.41 g/mol, XLogP of 0.92, 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-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111237485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).