1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

C19H32F2N4O2 — CID 109494877

IUPAC1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN(CC)CC
InChIInChI=1S/C19H32F2N4O2/c1-4-22-19(23-12-7-13-25(5-2)6-3)24-14-17(26)15-8-10-16(11-9-15)27-18(20)21/h8-11,17-18,26H,4-7,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyLFPQORKPAWKVPO-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.61
Rot. Bonds12

About 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 109494877) has the molecular formula C19H32F2N4O2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
PubChem CID109494877
Molecular FormulaC19H32F2N4O2
Molecular Weight386.49 g/mol
Exact Mass386.25
IUPAC Name1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN(CC)CC
InChIInChI=1S/C19H32F2N4O2/c1-4-22-19(23-12-7-13-25(5-2)6-3)24-14-17(26)15-8-10-16(11-9-15)27-18(20)21/h8-11,17-18,26H,4-7,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyLFPQORKPAWKVPO-UHFFFAOYSA-N
XLogP2.61
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
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

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]guanidine;hydroiodide
CID 109495172
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109494981
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495559
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109495510
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (CID 109494877) is 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCCN(CC)CC.
What is the InChIKey of 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is LFPQORKPAWKVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N4O2/c1-4-22-19(23-12-7-13-25(5-2)6-3)24-14-17(26)15-8-10-16(11-9-15)27-18(20)21/h8-11,17-18,26H,4-7,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 386.49 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 109494877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).