1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

C25H35FN4O — CID 111619540

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C25H35FN4O/c1-18-7-9-20(10-8-18)24-21(6-5-15-31-24)16-28-25(27-2)29-17-23(30(3)4)19-11-13-22(26)14-12-19/h7-14,21,23-24H,5-6,15-17H2,1-4H3,(H2,27,28,29)
InChIKeyLXWDZAQASIMABI-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (PubChem CID 111619540) has the molecular formula C25H35FN4O and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
PubChem CID111619540
Molecular FormulaC25H35FN4O
Molecular Weight426.58 g/mol
Exact Mass426.28
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C25H35FN4O/c1-18-7-9-20(10-8-18)24-21(6-5-15-31-24)16-28-25(27-2)29-17-23(30(3)4)19-11-13-22(26)14-12-19/h7-14,21,23-24H,5-6,15-17H2,1-4H3,(H2,27,28,29)
InChIKeyLXWDZAQASIMABI-UHFFFAOYSA-N
XLogP4.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619904
1-(3-anilinopropyl)-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620306
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 109403939
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619947
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620702

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine (CID 111619540) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is C/N=C(/NCC1CCCOC1c1ccc(C)cc1)NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
The InChIKey is LXWDZAQASIMABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O/c1-18-7-9-20(10-8-18)24-21(6-5-15-31-24)16-28-25(27-2)29-17-23(30(3)4)19-11-13-22(26)14-12-19/h7-14,21,23-24H,5-6,15-17H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine has a molecular weight of 426.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine is sourced from PubChem (CID 111619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).