1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C17H20F2N4O — CID 111865016

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H20F2N4O/c1-12-6-5-8-14(23-12)11-22-17(20-2)21-10-13-7-3-4-9-15(13)24-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyFNQVAMAVIPBIKS-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.86
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111865016) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
PubChem CID111865016
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)n1)NCc1ccccc1OC(F)F
InChIInChI=1S/C17H20F2N4O/c1-12-6-5-8-14(23-12)11-22-17(20-2)21-10-13-7-3-4-9-15(13)24-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyFNQVAMAVIPBIKS-UHFFFAOYSA-N
XLogP2.86
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine
CID 109406714
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111217752
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111576985
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552412
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111865011
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111865786
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111865712
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111866400

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111865016) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is C/N=C(\NCc1cccc(C)n1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
The InChIKey is FNQVAMAVIPBIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-12-6-5-8-14(23-12)11-22-17(20-2)21-10-13-7-3-4-9-15(13)24-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 334.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111865016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).