1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine

C21H29N3O3 — CID 110053204

IUPAC1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCC(N/C(=N/CCC1(C)OCCO1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-17(18-7-4-3-5-8-18)24-20(22-12-10-19-9-6-14-25-19)23-13-11-21(2)26-15-16-27-21/h3-9,14,17H,10-13,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyVUTGGVQOWBESNB-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.27
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (PubChem CID 110053204) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
PubChem CID110053204
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCC(N/C(=N/CCC1(C)OCCO1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-17(18-7-4-3-5-8-18)24-20(22-12-10-19-9-6-14-25-19)23-13-11-21(2)26-15-16-27-21/h3-9,14,17H,10-13,15-16H2,1-2H3,(H2,22,23,24)
InChIKeyVUTGGVQOWBESNB-UHFFFAOYSA-N
XLogP3.27
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110058527
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110052532
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110051856
2-[[[2-(furan-2-yl)ethylamino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545758
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 110058907
tert-butyl N-[2-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111753884
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111541202
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclopropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753947

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine (CID 110053204) is 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is CC(N/C(=N/CCC1(C)OCCO1)NCCc1ccco1)c1ccccc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
The InChIKey is VUTGGVQOWBESNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17(18-7-4-3-5-8-18)24-20(22-12-10-19-9-6-14-25-19)23-13-11-21(2)26-15-16-27-21/h3-9,14,17H,10-13,15-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110053204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).