1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide

C18H30IN3O2 — CID 110051947

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(=N\CC1(CCOC)CC1)NCCc1ccco1.I
InChIInChI=1S/C18H29N3O2.HI/c1-15(2)13-20-17(19-10-6-16-5-4-11-23-16)21-14-18(7-8-18)9-12-22-3;/h4-5,11H,1,6-10,12-14H2,2-3H3,(H2,19,20,21);1H
InChIKeyDAVDDBSOCKHKFD-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.37
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 110051947) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID110051947
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(=N\CC1(CCOC)CC1)NCCc1ccco1.I
InChIInChI=1S/C18H29N3O2.HI/c1-15(2)13-20-17(19-10-6-16-5-4-11-23-16)21-14-18(7-8-18)9-12-22-3;/h4-5,11H,1,6-10,12-14H2,2-3H3,(H2,19,20,21);1H
InChIKeyDAVDDBSOCKHKFD-UHFFFAOYSA-N
XLogP3.37
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110050811
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-propylguanidine
CID 110052642
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-prop-2-enylguanidine
CID 110051946
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 110050848
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylpropyl)guanidine
CID 110052644
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopentyl]methyl]-3-propylguanidine
CID 110050452
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-propylguanidine
CID 110050468
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110051179
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 110052621
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 110052944
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclobutyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 110051186
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 110051947) is 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(=N\CC1(CCOC)CC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is DAVDDBSOCKHKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-15(2)13-20-17(19-10-6-16-5-4-11-23-16)21-14-18(7-8-18)9-12-22-3;/h4-5,11H,1,6-10,12-14H2,2-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 110051947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).