1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine

C16H27N3O — CID 110945584

IUPAC1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccccc1CCN/C(=N/C)NC(C)CC
InChIInChI=1S/C16H27N3O/c1-5-13(3)19-16(17-4)18-12-11-14-9-7-8-10-15(14)20-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyMBEVAGVULYCYAY-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds7

About 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 110945584) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID110945584
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccccc1CCN/C(=N/C)NC(C)CC
InChIInChI=1S/C16H27N3O/c1-5-13(3)19-16(17-4)18-12-11-14-9-7-8-10-15(14)20-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyMBEVAGVULYCYAY-UHFFFAOYSA-N
XLogP2.59
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
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'}

Analyze 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-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-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-butan-2-yl-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111545412
1-butan-2-yl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 110943668
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
CID 111545419
1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110944386
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350581
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322
1-butan-2-yl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111492049

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine (CID 110945584) is 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine is CCOc1ccccc1CCN/C(=N/C)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is MBEVAGVULYCYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13(3)19-16(17-4)18-12-11-14-9-7-8-10-15(14)20-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 277.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110945584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).