2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine

C17H27N3O — CID 111815582

IUPAC2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C17H27N3O/c1-3-10-19-17(18)20-12-15-5-4-11-21-16(15)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,18,19,20)
InChIKeyBNLAJARBORROGX-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.78
Rot. Bonds5

About 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine

2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine (PubChem CID 111815582) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
PubChem CID111815582
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C17H27N3O/c1-3-10-19-17(18)20-12-15-5-4-11-21-16(15)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,18,19,20)
InChIKeyBNLAJARBORROGX-UHFFFAOYSA-N
XLogP2.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.78
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 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine 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-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111075070
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619988
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
CID 111815556
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine (CID 111815582) is 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine is CCCN/C(N)=N/CC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine?
The InChIKey is BNLAJARBORROGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-10-19-17(18)20-12-15-5-4-11-21-16(15)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10-12H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine?
2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine has a molecular weight of 289.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine is sourced from PubChem (CID 111815582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).