2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine

C14H21N3O — CID 113252878

IUPAC2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
SMILESCC1(C/N=C(\N)Nc2ccccc2)CCOCC1
InChIInChI=1S/C14H21N3O/c1-14(7-9-18-10-8-14)11-16-13(15)17-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,15,16,17)
InChIKeySFZZCIPMSLUODJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.23
Rot. Bonds3

About 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine

2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine (PubChem CID 113252878) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
PubChem CID113252878
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
SMILESCC1(C/N=C(\N)Nc2ccccc2)CCOCC1
InChIInChI=1S/C14H21N3O/c1-14(7-9-18-10-8-14)11-16-13(15)17-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,15,16,17)
InChIKeySFZZCIPMSLUODJ-UHFFFAOYSA-N
XLogP2.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.23
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-[(1-methylcyclobutyl)methyl]-1-phenylguanidine;hydroiodide
CID 111824737
1-phenyl-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970168
1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804037
2-[(1-methylsulfonylcyclopentyl)methyl]-1-phenylguanidine;hydroiodide
CID 120973744
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242
2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-phenylguanidine;hydroiodide
CID 110033010
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-(2-morpholin-4-ylethyl)-1-phenylguanidine
CID 62364486
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]oxane-4-carboxamide
CID 119119363

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine (CID 113252878) is 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine is CC1(C/N=C(\N)Nc2ccccc2)CCOCC1.
What is the InChIKey of 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine?
The InChIKey is SFZZCIPMSLUODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(7-9-18-10-8-14)11-16-13(15)17-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H3,15,16,17).
What are the key properties of 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine?
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine has a molecular weight of 247.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine is sourced from PubChem (CID 113252878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).