1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C17H29FN4 — CID 111230733

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C17H29FN4/c1-17(2,13-22(4)5)12-21-16(19-3)20-11-10-14-6-8-15(18)9-7-14/h6-9H,10-13H2,1-5H3,(H2,19,20,21)
InChIKeyOXTIXHPGUVIEGK-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.12
Rot. Bonds7

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111230733) has the molecular formula C17H29FN4 and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111230733
Molecular FormulaC17H29FN4
Molecular Weight308.44 g/mol
Exact Mass308.24
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C17H29FN4/c1-17(2,13-22(4)5)12-21-16(19-3)20-11-10-14-6-8-15(18)9-7-14/h6-9H,10-13H2,1-5H3,(H2,19,20,21)
InChIKeyOXTIXHPGUVIEGK-UHFFFAOYSA-N
XLogP2.12
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.12
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-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233403
1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111358195
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200143
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111380250
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229089
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111230275
1-(2-cyclopropylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111604568
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111230733) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is OXTIXHPGUVIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4/c1-17(2,13-22(4)5)12-21-16(19-3)20-11-10-14-6-8-15(18)9-7-14/h6-9H,10-13H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 308.44 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111230733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).