1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine

C20H32F2N4O2 — CID 109405439

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
SMILESCCN/C(=N\CCOCc1ccccc1OC)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C20H32F2N4O2/c1-3-23-20(25-17-8-11-26(12-9-17)14-19(21)22)24-10-13-28-15-16-6-4-5-7-18(16)27-2/h4-7,17,19H,3,8-15H2,1-2H3,(H2,23,24,25)
InChIKeyDNBMHIACHAGOJW-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.50
Rot. Bonds10

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine (PubChem CID 109405439) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
PubChem CID109405439
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
SMILESCCN/C(=N\CCOCc1ccccc1OC)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C20H32F2N4O2/c1-3-23-20(25-17-8-11-26(12-9-17)14-19(21)22)24-10-13-28-15-16-6-4-5-7-18(16)27-2/h4-7,17,19H,3,8-15H2,1-2H3,(H2,23,24,25)
InChIKeyDNBMHIACHAGOJW-UHFFFAOYSA-N
XLogP2.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400878
1-cyclopentyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400891
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109405050
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 109405017
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405016
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(6-oxopiperidin-3-yl)guanidine
CID 109405427
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine
CID 109404887
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111992910
3-(diethylamino)-N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 109404940
N-ethyl-N'-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109406145

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine (CID 109405439) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine is CCN/C(=N\CCOCc1ccccc1OC)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine?
The InChIKey is DNBMHIACHAGOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-3-23-20(25-17-8-11-26(12-9-17)14-19(21)22)24-10-13-28-15-16-6-4-5-7-18(16)27-2/h4-7,17,19H,3,8-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine has a molecular weight of 398.50 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine is sourced from PubChem (CID 109405439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).