1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

C19H27ClF2N6 — CID 111323992

IUPAC1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nccn1C(F)F)c1ccccc1Cl
InChIInChI=1S/C19H27ClF2N6/c1-4-27(5-2)16(14-8-6-7-9-15(14)20)12-25-19(23-3)26-13-17-24-10-11-28(17)18(21)22/h6-11,16,18H,4-5,12-13H2,1-3H3,(H2,23,25,26)
InChIKeyRRAPUPMGDQVLIP-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.68
Rot. Bonds9

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (PubChem CID 111323992) has the molecular formula C19H27ClF2N6 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
PubChem CID111323992
Molecular FormulaC19H27ClF2N6
Molecular Weight412.92 g/mol
Exact Mass412.20
IUPAC Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nccn1C(F)F)c1ccccc1Cl
InChIInChI=1S/C19H27ClF2N6/c1-4-27(5-2)16(14-8-6-7-9-15(14)20)12-25-19(23-3)26-13-17-24-10-11-28(17)18(21)22/h6-11,16,18H,4-5,12-13H2,1-3H3,(H2,23,25,26)
InChIKeyRRAPUPMGDQVLIP-UHFFFAOYSA-N
XLogP3.68
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.68
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

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111323850
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111323876
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111323955
1-[(1-benzylimidazol-2-yl)methyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine
CID 111791378
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111830519
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111323961
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine (CID 111323992) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCc1nccn1C(F)F)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is RRAPUPMGDQVLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF2N6/c1-4-27(5-2)16(14-8-6-7-9-15(14)20)12-25-19(23-3)26-13-17-24-10-11-28(17)18(21)22/h6-11,16,18H,4-5,12-13H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine?
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 412.92 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).