1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine

C18H24F2N4OS — CID 111866430

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(c1cccs1)N(C)C
InChIInChI=1S/C18H24F2N4OS/c1-21-18(23-12-14(24(2)3)16-9-6-10-26-16)22-11-13-7-4-5-8-15(13)25-17(19)20/h4-10,14,17H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyMAVCVRDONHYBCA-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.32
Rot. Bonds8

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (PubChem CID 111866430) has the molecular formula C18H24F2N4OS and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
PubChem CID111866430
Molecular FormulaC18H24F2N4OS
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC(c1cccs1)N(C)C
InChIInChI=1S/C18H24F2N4OS/c1-21-18(23-12-14(24(2)3)16-9-6-10-26-16)22-11-13-7-4-5-8-15(13)25-17(19)20/h4-10,14,17H,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyMAVCVRDONHYBCA-UHFFFAOYSA-N
XLogP3.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.32
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-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111865047
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111903413
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865723
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684743
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710047
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111866418
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109406714

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine (CID 111866430) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is C/N=C(/NCc1ccccc1OC(F)F)NCC(c1cccs1)N(C)C.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
The InChIKey is MAVCVRDONHYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4OS/c1-21-18(23-12-14(24(2)3)16-9-6-10-26-16)22-11-13-7-4-5-8-15(13)25-17(19)20/h4-10,14,17H,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine has a molecular weight of 382.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111866430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).