1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

C19H32F2N4O — CID 111866136

IUPAC1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCCCN(CC)CC
InChIInChI=1S/C19H32F2N4O/c1-4-22-19(23-13-9-10-14-25(5-2)6-3)24-15-16-11-7-8-12-17(16)26-18(20)21/h7-8,11-12,18H,4-6,9-10,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyOGCUXPRLAFFUKC-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.47
Rot. Bonds12

About 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine

1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (PubChem CID 111866136) has the molecular formula C19H32F2N4O and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
PubChem CID111866136
Molecular FormulaC19H32F2N4O
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Name1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCCCCN(CC)CC
InChIInChI=1S/C19H32F2N4O/c1-4-22-19(23-13-9-10-14-25(5-2)6-3)24-15-16-11-7-8-12-17(16)26-18(20)21/h7-8,11-12,18H,4-6,9-10,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyOGCUXPRLAFFUKC-UHFFFAOYSA-N
XLogP3.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(diethylamino)butyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881676
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556981
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111635946
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266619
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111866328
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110950016
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671354
1-[4-(diethylamino)butyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111232763
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine (CID 111866136) is 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1OC(F)F)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
The InChIKey is OGCUXPRLAFFUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N4O/c1-4-22-19(23-13-9-10-14-25(5-2)6-3)24-15-16-11-7-8-12-17(16)26-18(20)21/h7-8,11-12,18H,4-6,9-10,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine?
1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine has a molecular weight of 370.49 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111866136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).