1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine

C16H30N4O — CID 111161109

IUPAC1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NCC(c1ccco1)N(C)C
InChIInChI=1S/C16H30N4O/c1-5-6-7-8-11-18-16(17-2)19-13-14(20(3)4)15-10-9-12-21-15/h9-10,12,14H,5-8,11,13H2,1-4H3,(H2,17,18,19)
InChIKeyVKWAGKCHRMAXMG-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.63
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine (PubChem CID 111161109) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
PubChem CID111161109
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine
SMILESCCCCCCN/C(=N\C)NCC(c1ccco1)N(C)C
InChIInChI=1S/C16H30N4O/c1-5-6-7-8-11-18-16(17-2)19-13-14(20(3)4)15-10-9-12-21-15/h9-10,12,14H,5-8,11,13H2,1-4H3,(H2,17,18,19)
InChIKeyVKWAGKCHRMAXMG-UHFFFAOYSA-N
XLogP2.63
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.63
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978510
1-(3-butoxypropyl)-3-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111239663
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886826
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945108
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973260
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342237
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977065
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111869212
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361226
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111027599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine (CID 111161109) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine is CCCCCCN/C(=N\C)NCC(c1ccco1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine?
The InChIKey is VKWAGKCHRMAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-5-6-7-8-11-18-16(17-2)19-13-14(20(3)4)15-10-9-12-21-15/h9-10,12,14H,5-8,11,13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine?
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-hexyl-2-methylguanidine has a molecular weight of 294.44 g/mol, XLogP of 2.63, 9 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-hexyl-2-methylguanidine is sourced from PubChem (CID 111161109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).