3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine

C18H29N3O2 — CID 110057708

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C18H29N3O2/c1-3-4-5-11-21(2)18(20-14-16-9-13-22-15-16)19-10-8-17-7-6-12-23-17/h3,6-7,12,16H,1,4-5,8-11,13-15H2,2H3,(H,19,20)
InChIKeyYTCKSWIGZMFDPI-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.70
Rot. Bonds9

About 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine (PubChem CID 110057708) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
PubChem CID110057708
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC1CCOC1)NCCc1ccco1
InChIInChI=1S/C18H29N3O2/c1-3-4-5-11-21(2)18(20-14-16-9-13-22-15-16)19-10-8-17-7-6-12-23-17/h3,6-7,12,16H,1,4-5,8-11,13-15H2,2H3,(H,19,20)
InChIKeyYTCKSWIGZMFDPI-UHFFFAOYSA-N
XLogP2.70
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 110058074
3-[2-(furan-2-yl)ethyl]-1-methyl-1-[(1-methylpyrrol-2-yl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059768
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
CID 109383690
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 109386983
3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 110057732
N-[2-(furan-2-yl)ethyl]-2,2,3,3-tetramethyl-N'-(oxolan-3-ylmethyl)azetidine-1-carboximidamide
CID 110057168
1-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110059800
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
1-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110057738
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109385784

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine (CID 110057708) is 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CC1CCOC1)NCCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine?
The InChIKey is YTCKSWIGZMFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-4-5-11-21(2)18(20-14-16-9-13-22-15-16)19-10-8-17-7-6-12-23-17/h3,6-7,12,16H,1,4-5,8-11,13-15H2,2H3,(H,19,20).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine has a molecular weight of 319.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-2-(oxolan-3-ylmethyl)-1-pent-4-enylguanidine is sourced from PubChem (CID 110057708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).