1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C21H30IN3O2 — CID 110061075

IUPAC1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)C1COc2ccccc21.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-15(2)23-21(22-12-11-17-8-7-13-25-17)24-16(3)19-14-26-20-10-6-5-9-18(19)20;/h5-10,13,15-16,19H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyYWXMHGSEKZOBEN-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.34
Rot. Bonds7

About 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110061075) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110061075
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\CCc1ccco1)NC(C)C1COc2ccccc21.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-15(2)23-21(22-12-11-17-8-7-13-25-17)24-16(3)19-14-26-20-10-6-5-9-18(19)20;/h5-10,13,15-16,19H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H
InChIKeyYWXMHGSEKZOBEN-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
N-[2-[[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111842235
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111841829
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]guanidine
CID 110058022
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110053337
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049219
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195063
N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 110053296

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110061075) is 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCC(C)N/C(=N\CCc1ccco1)NC(C)C1COc2ccccc21.I.
What is the InChIKey of 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is YWXMHGSEKZOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-4-15(2)23-21(22-12-11-17-8-7-13-25-17)24-16(3)19-14-26-20-10-6-5-9-18(19)20;/h5-10,13,15-16,19H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110061075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).