1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide

C16H30IN3O — CID 111195063

IUPAC1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCc1ccco1)NCC.I
InChIInChI=1S/C16H29N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyANNCKIHUDNVJGF-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.96
Rot. Bonds9

About 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide (PubChem CID 111195063) has the molecular formula C16H30IN3O and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
PubChem CID111195063
Molecular FormulaC16H30IN3O
Molecular Weight407.34 g/mol
Exact Mass407.14
IUPAC Name1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/CCc1ccco1)NCC.I
InChIInChI=1S/C16H29N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyANNCKIHUDNVJGF-UHFFFAOYSA-N
XLogP3.96
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194871
N-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111195493
1-butan-2-yl-2-[2-(furan-2-yl)ethyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136921688
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-yloxy)propan-2-yl]guanidine;hydroiodide
CID 110058293
1-ethyl-3-heptan-2-yl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111195219
1-butan-2-yl-3-tert-butyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111493847
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111793776
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111378127
1-ethyl-2-(furan-2-ylmethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126807
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide (CID 111195063) is 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide is CCCCCC(C)N/C(=N/CCc1ccco1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
The InChIKey is ANNCKIHUDNVJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.HI/c1-4-6-7-9-14(3)19-16(17-5-2)18-12-11-15-10-8-13-20-15;/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(furan-2-yl)ethyl]-3-heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111195063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).