2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine

C21H28N4O2 — CID 111809246

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCN(C)C1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CCOCC1
InChIInChI=1S/C21H28N4O2/c1-25(2)21(11-13-26-14-12-21)16-23-20(22)24-17-7-6-10-19(15-17)27-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H3,22,23,24)
InChIKeyMBODLZTUAILJQG-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.32
Rot. Bonds6

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111809246) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111809246
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
SMILESCN(C)C1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CCOCC1
InChIInChI=1S/C21H28N4O2/c1-25(2)21(11-13-26-14-12-21)16-23-20(22)24-17-7-6-10-19(15-17)27-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H3,22,23,24)
InChIKeyMBODLZTUAILJQG-UHFFFAOYSA-N
XLogP3.32
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine
CID 111809250
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111722133
2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111970256
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine (CID 111809246) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine is CN(C)C1(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)CCOCC1.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is MBODLZTUAILJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-25(2)21(11-13-26-14-12-21)16-23-20(22)24-17-7-6-10-19(15-17)27-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 368.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111809246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).