1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C18H29N3O — CID 111081007

IUPAC1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C18H29N3O/c1-3-4-11-20-17(19)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2/h5-8H,3-4,9-14H2,1-2H3,(H3,19,20,21)
InChIKeyRCOIUGMDVFELHO-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.75
Rot. Bonds6

About 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111081007) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111081007
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(c2ccccc2C)CCOCC1
InChIInChI=1S/C18H29N3O/c1-3-4-11-20-17(19)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2/h5-8H,3-4,9-14H2,1-2H3,(H3,19,20,21)
InChIKeyRCOIUGMDVFELHO-UHFFFAOYSA-N
XLogP2.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111098373
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-propylguanidine;hydroiodide
CID 111816613
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
4-acetyl-N-ethyl-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]piperazine-1-carboximidamide
CID 110962467
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816574
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111816573

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111081007) is 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCCCN/C(N)=N/CC1(c2ccccc2C)CCOCC1.
What is the InChIKey of 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is RCOIUGMDVFELHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-4-11-20-17(19)21-14-18(9-12-22-13-10-18)16-8-6-5-7-15(16)2/h5-8H,3-4,9-14H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111081007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).