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

C17H23FN4O — CID 111233139

IUPAC1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H23FN4O/c1-19-17(20-11-13-6-8-14(18)9-7-13)21-12-15(22(2)3)16-5-4-10-23-16/h4-10,15H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyIBGHRJQMNMQWPO-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.39
Rot. Bonds6

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

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111233139) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111233139
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(c1ccco1)N(C)C
InChIInChI=1S/C17H23FN4O/c1-19-17(20-11-13-6-8-14(18)9-7-13)21-12-15(22(2)3)16-5-4-10-23-16/h4-10,15H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyIBGHRJQMNMQWPO-UHFFFAOYSA-N
XLogP2.39
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.39
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-(diethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232093
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
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]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376145
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359011
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 18588939
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684029
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111869212
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342237
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978510
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361226
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-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111233139) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)cc1)NCC(c1ccco1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is IBGHRJQMNMQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-19-17(20-11-13-6-8-14(18)9-7-13)21-12-15(22(2)3)16-5-4-10-23-16/h4-10,15H,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 318.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111233139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).