2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine

C19H31N3O — CID 110979391

IUPAC2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)11-12-21-19(20-3)22-14-17-10-7-13-23-18(17)16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyIQRLJGDSLNXTKT-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.37
Rot. Bonds6

About 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine

2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 110979391) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID110979391
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C19H31N3O/c1-15(2)11-12-21-19(20-3)22-14-17-10-7-13-23-18(17)16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H2,20,21,22)
InChIKeyIQRLJGDSLNXTKT-UHFFFAOYSA-N
XLogP3.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.37
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'}

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Related Compounds

2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111414950
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111930632
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111644022
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111620524

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine (CID 110979391) is 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is C/N=C(\NCCC(C)C)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is IQRLJGDSLNXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15(2)11-12-21-19(20-3)22-14-17-10-7-13-23-18(17)16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,7,10-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 110979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).