1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C16H26FN3O — CID 111794231

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(C)(C)c1cccc(F)c1)NC(C)COC
InChIInChI=1S/C16H26FN3O/c1-12(10-21-5)20-15(18-4)19-11-16(2,3)13-7-6-8-14(17)9-13/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyHTXUGGCKWVJTJR-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111794231) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111794231
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCC(C)(C)c1cccc(F)c1)NC(C)COC
InChIInChI=1S/C16H26FN3O/c1-12(10-21-5)20-15(18-4)19-11-16(2,3)13-7-6-8-14(17)9-13/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyHTXUGGCKWVJTJR-UHFFFAOYSA-N
XLogP2.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.30
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

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235070
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111625615
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
1-(2-ethyl-2-phenylbutyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111500516
2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120990280
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111125676
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111236374
1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111624696

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111794231) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCC(C)(C)c1cccc(F)c1)NC(C)COC.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is HTXUGGCKWVJTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-12(10-21-5)20-15(18-4)19-11-16(2,3)13-7-6-8-14(17)9-13/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 295.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111794231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).