1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C21H30IN3O2 — CID 110058527

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CC1(C)CCCO1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17(18-8-4-3-5-9-18)24-20(22-13-11-19-10-6-14-25-19)23-16-21(2)12-7-15-26-21;/h3-6,8-10,14,17H,7,11-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyBVGSBFWVGHAMDO-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.31
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110058527) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110058527
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCC(N/C(=N/CC1(C)CCCO1)NCCc1ccco1)c1ccccc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-17(18-8-4-3-5-9-18)24-20(22-13-11-19-10-6-14-25-19)23-16-21(2)12-7-15-26-21;/h3-6,8-10,14,17H,7,11-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyBVGSBFWVGHAMDO-UHFFFAOYSA-N
XLogP4.31
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.31
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'}

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Related Compounds

1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]guanidine;hydroiodide
CID 110058501
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 110058907
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
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
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110058529
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110053132
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
tert-butyl N-[2-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111753884

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110058527) is 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is CC(N/C(=N/CC1(C)CCCO1)NCCc1ccco1)c1ccccc1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is BVGSBFWVGHAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-17(18-8-4-3-5-9-18)24-20(22-13-11-19-10-6-14-25-19)23-16-21(2)12-7-15-26-21;/h3-6,8-10,14,17H,7,11-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.31, 7 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-[(2-methyloxolan-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110058527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).