3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine

C18H31N3O2 — CID 109484169

IUPAC3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC(C)(O)c1ccco1)NCC
InChIInChI=1S/C18H31N3O2/c1-5-7-8-9-10-13-21(4)17(19-6-2)20-15-18(3,22)16-12-11-14-23-16/h5,11-12,14,22H,1,6-10,13,15H2,2-4H3,(H,19,20)
InChIKeyXQRJGRFAYOLEBZ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.13
Rot. Bonds10

About 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine

3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine (PubChem CID 109484169) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine
PubChem CID109484169
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N/CC(C)(O)c1ccco1)NCC
InChIInChI=1S/C18H31N3O2/c1-5-7-8-9-10-13-21(4)17(19-6-2)20-15-18(3,22)16-12-11-14-23-16/h5,11-12,14,22H,1,6-10,13,15H2,2-4H3,(H,19,20)
InChIKeyXQRJGRFAYOLEBZ-UHFFFAOYSA-N
XLogP3.13
TPSA61.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498990
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495185
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514784
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
CID 111517244
3-ethyl-1-hept-6-enyl-1-methyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 109484107
3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496030
2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498074
N-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 109483085
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672236

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine (CID 109484169) is 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N/CC(C)(O)c1ccco1)NCC.
What is the InChIKey of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine?
The InChIKey is XQRJGRFAYOLEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-7-8-9-10-13-21(4)17(19-6-2)20-15-18(3,22)16-12-11-14-23-16/h5,11-12,14,22H,1,6-10,13,15H2,2-4H3,(H,19,20).
What are the key properties of 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine?
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine has a molecular weight of 321.47 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109484169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).