1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C19H27FN4O — CID 111232093

IUPAC1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C19H27FN4O/c1-4-24(5-2)17(18-7-6-12-25-18)14-23-19(21-3)22-13-15-8-10-16(20)11-9-15/h6-12,17H,4-5,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyLXJXPSKCWICFBM-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.17
Rot. Bonds8

About 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111232093) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111232093
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C19H27FN4O/c1-4-24(5-2)17(18-7-6-12-25-18)14-23-19(21-3)22-13-15-8-10-16(20)11-9-15/h6-12,17H,4-5,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyLXJXPSKCWICFBM-UHFFFAOYSA-N
XLogP3.17
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.17
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

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233139
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977065
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473360
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414257
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967645
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973260
1-(3-butoxypropyl)-3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111239663
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945108
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394845
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
CID 111161109

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111232093) is 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N\C)NCc1ccc(F)cc1)c1ccco1.
What is the InChIKey of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is LXJXPSKCWICFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O/c1-4-24(5-2)17(18-7-6-12-25-18)14-23-19(21-3)22-13-15-8-10-16(20)11-9-15/h6-12,17H,4-5,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 346.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111232093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).