1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C19H23F3N4 — CID 111794174

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC(c1c(F)cccc1F)N(C)C
InChIInChI=1S/C19H23F3N4/c1-23-19(24-11-13-7-9-14(20)10-8-13)25-12-17(26(2)3)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyRRBJEODKDOKNKR-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.07
Rot. Bonds6

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111794174) has the molecular formula C19H23F3N4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111794174
Molecular FormulaC19H23F3N4
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCC(c1c(F)cccc1F)N(C)C
InChIInChI=1S/C19H23F3N4/c1-23-19(24-11-13-7-9-14(20)10-8-13)25-12-17(26(2)3)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3,(H2,23,24,25)
InChIKeyRRBJEODKDOKNKR-UHFFFAOYSA-N
XLogP3.07
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.07
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-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233139
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790750
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111790072
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232954
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232093
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251527
1-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111132107
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111794174) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)cc1)NCC(c1c(F)cccc1F)N(C)C.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is RRBJEODKDOKNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4/c1-23-19(24-11-13-7-9-14(20)10-8-13)25-12-17(26(2)3)18-15(21)5-4-6-16(18)22/h4-10,17H,11-12H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 364.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111794174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).