2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

C18H21ClF2N4O — CID 111708615

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCc1ccccn1
InChIInChI=1S/C18H21ClF2N4O/c1-2-22-18(24-10-8-15-5-3-4-9-23-15)25-12-13-11-14(19)6-7-16(13)26-17(20)21/h3-7,9,11,17H,2,8,10,12H2,1H3,(H2,22,24,25)
InChIKeyJAPYPWBMGADARM-UHFFFAOYSA-N
MW382.84 g/mol
LogP3.63
Rot. Bonds8

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111708615) has the molecular formula C18H21ClF2N4O and a molecular weight of 382.84 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111708615
Molecular FormulaC18H21ClF2N4O
Molecular Weight382.84 g/mol
Exact Mass382.14
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCc1ccccn1
InChIInChI=1S/C18H21ClF2N4O/c1-2-22-18(24-10-8-15-5-3-4-9-23-15)25-12-13-11-14(19)6-7-16(13)26-17(20)21/h3-7,9,11,17H,2,8,10,12H2,1H3,(H2,22,24,25)
InChIKeyJAPYPWBMGADARM-UHFFFAOYSA-N
XLogP3.63
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.63
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

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193178
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192701
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111709219
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111511999
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111708846
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111708873

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111708615) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCCc1ccccn1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is JAPYPWBMGADARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O/c1-2-22-18(24-10-8-15-5-3-4-9-23-15)25-12-13-11-14(19)6-7-16(13)26-17(20)21/h3-7,9,11,17H,2,8,10,12H2,1H3,(H2,22,24,25).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 382.84 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111708615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).