2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine

C14H21F2N3O2 — CID 111051766

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCOc1ccc(CN=C(N(C)C)N(C)C)cc1OC(F)F
InChIInChI=1S/C14H21F2N3O2/c1-18(2)14(19(3)4)17-9-10-6-7-11(20-5)12(8-10)21-13(15)16/h6-8,13H,9H2,1-5H3
InChIKeyUGVFNNBMTPZZDG-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.28
Rot. Bonds5

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111051766) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111051766
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCOc1ccc(CN=C(N(C)C)N(C)C)cc1OC(F)F
InChIInChI=1S/C14H21F2N3O2/c1-18(2)14(19(3)4)17-9-10-6-7-11(20-5)12(8-10)21-13(15)16/h6-8,13H,9H2,1-5H3
InChIKeyUGVFNNBMTPZZDG-UHFFFAOYSA-N
XLogP2.28
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
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-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N,N-dimethylacetamide
CID 43214494
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine (CID 111051766) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine is COc1ccc(CN=C(N(C)C)N(C)C)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is UGVFNNBMTPZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-18(2)14(19(3)4)17-9-10-6-7-11(20-5)12(8-10)21-13(15)16/h6-8,13H,9H2,1-5H3.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 301.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111051766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).