1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C16H28F2N6O — CID 111930271

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C16H28F2N6O/c1-12(2)13(23-6-8-25-9-7-23)10-21-16(19-3)22-11-14-20-4-5-24(14)15(17)18/h4-5,12-13,15H,6-11H2,1-3H3,(H2,19,21,22)
InChIKeyHBXJLCSWUOMIOG-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.30
Rot. Bonds7

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111930271) has the molecular formula C16H28F2N6O and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111930271
Molecular FormulaC16H28F2N6O
Molecular Weight358.44 g/mol
Exact Mass358.23
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCc1nccn1C(F)F)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C16H28F2N6O/c1-12(2)13(23-6-8-25-9-7-23)10-21-16(19-3)22-11-14-20-4-5-24(14)15(17)18/h4-5,12-13,15H,6-11H2,1-3H3,(H2,19,21,22)
InChIKeyHBXJLCSWUOMIOG-UHFFFAOYSA-N
XLogP1.30
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315173
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111931922
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021166
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931007
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111930147
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111931204
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111930271) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(\NCc1nccn1C(F)F)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is HBXJLCSWUOMIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N6O/c1-12(2)13(23-6-8-25-9-7-23)10-21-16(19-3)22-11-14-20-4-5-24(14)15(17)18/h4-5,12-13,15H,6-11H2,1-3H3,(H2,19,21,22).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 358.44 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111930271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).