1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H36IN3O3 — CID 111642727

IUPAC1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\CCCOCC1CCOCC1)NCCc1ccco1.I
InChIInChI=1S/C20H35N3O3.HI/c1-2-3-10-21-20(23-12-7-19-6-4-14-26-19)22-11-5-13-25-17-18-8-15-24-16-9-18;/h4,6,14,18H,2-3,5,7-13,15-17H2,1H3,(H2,21,22,23);1H
InChIKeySTVPZAFNNFSIPR-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.61
Rot. Bonds12

About 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642727) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111642727
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\CCCOCC1CCOCC1)NCCc1ccco1.I
InChIInChI=1S/C20H35N3O3.HI/c1-2-3-10-21-20(23-12-7-19-6-4-14-26-19)22-11-5-13-25-17-18-8-15-24-16-9-18;/h4,6,14,18H,2-3,5,7-13,15-17H2,1H3,(H2,21,22,23);1H
InChIKeySTVPZAFNNFSIPR-UHFFFAOYSA-N
XLogP3.61
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111354793
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751449
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-butan-2-yl-2-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111842250
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine
CID 136922951
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648605
1-[2-(furan-2-yl)ethyl]-3-[3-(oxolan-3-yloxy)propyl]-2-propylguanidine;hydroiodide
CID 110058995
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111355244
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-[2-(furan-2-yl)ethyl]-3-pentyl-2-propylguanidine;hydroiodide
CID 111765966

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642727) is 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCCCN/C(=N\CCCOCC1CCOCC1)NCCc1ccco1.I.
What is the InChIKey of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is STVPZAFNNFSIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-2-3-10-21-20(23-12-7-19-6-4-14-26-19)22-11-5-13-25-17-18-8-15-24-16-9-18;/h4,6,14,18H,2-3,5,7-13,15-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(furan-2-yl)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).